3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate

C40H68O4 — CID 162997086

IUPAC3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
SMILESCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@@H](C)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-23-39(43)44-29-18-22-37-36(34(6)30-41)26-25-35(7)40(37,8)28-17-21-33(5)38(42)27-24-32(4)20-16-19-31(2)3/h19,21,24,30,35,37-38,42H,9-18,20,22-23,25-29H2,1-8H3/b32-24+,33-21+,36-34-/t35-,37-,38-,40-/m1/s1
InChIKeyRHWGELGQTCGCNJ-RMJWRXKISA-N
MW612.98 g/mol
LogP11.19
Rot. Bonds22

About 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate

3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate (PubChem CID 162997086) has the molecular formula C40H68O4 and a molecular weight of 612.98 g/mol. Its IUPAC name is 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate.

Molecular Properties

Compound Name3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
PubChem CID162997086
Molecular FormulaC40H68O4
Molecular Weight612.98 g/mol
Exact Mass612.51
IUPAC Name3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
SMILESCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@@H](C)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-23-39(43)44-29-18-22-37-36(34(6)30-41)26-25-35(7)40(37,8)28-17-21-33(5)38(42)27-24-32(4)20-16-19-31(2)3/h19,21,24,30,35,37-38,42H,9-18,20,22-23,25-29H2,1-8H3/b32-24+,33-21+,36-34-/t35-,37-,38-,40-/m1/s1
InChIKeyRHWGELGQTCGCNJ-RMJWRXKISA-N
XLogP11.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.98
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate with MolForge

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Related Compounds

3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl hexadecanoate
CID 163059286
3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
CID 75069327
3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate
CID 102439800
3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate
CID 162944799
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate
CID 162959604
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate?
The IUPAC name of 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate (CID 162997086) is 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate.
What is the SMILES notation for 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate?
The canonical SMILES for 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate is CCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@@H](C)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate?
The InChIKey is RHWGELGQTCGCNJ-RMJWRXKISA-N. The full InChI is InChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-23-39(43)44-29-18-22-37-36(34(6)30-41)26-25-35(7)40(37,8)28-17-21-33(5)38(42)27-24-32(4)20-16-19-31(2)3/h19,21,24,30,35,37-38,42H,9-18,20,22-23,25-29H2,1-8H3/b32-24+,33-21+,36-34-/t35-,37-,38-,40-/m1/s1.
What are the key properties of 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate?
3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate has a molecular weight of 612.98 g/mol, XLogP of 11.19, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate is sourced from PubChem (CID 162997086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).