methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate

C29H48O6 — CID 14851449

IUPACmethyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate
SMILESCCCCCCCCC(/C=C/C=C/[C@@H]1CCCC[C@H]1C(CCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H48O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11,13,16,19,25-28H,5-10,12,14-15,17-18,20-22H2,1-4H3/b16-11+,19-13+/t25-,26?,27-,28?/m1/s1
InChIKeyZHKMUUIMMAYLJA-VBDCCKPSSA-N
MW492.70 g/mol
LogP6.86
Rot. Bonds17

About methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate

methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate (PubChem CID 14851449) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate
PubChem CID14851449
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Namemethyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate
SMILESCCCCCCCCC(/C=C/C=C/[C@@H]1CCCC[C@H]1C(CCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H48O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11,13,16,19,25-28H,5-10,12,14-15,17-18,20-22H2,1-4H3/b16-11+,19-13+/t25-,26?,27-,28?/m1/s1
InChIKeyZHKMUUIMMAYLJA-VBDCCKPSSA-N
XLogP6.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate (CID 14851449) is methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate is CCCCCCCCC(/C=C/C=C/[C@@H]1CCCC[C@H]1C(CCCC(=O)OC)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
The InChIKey is ZHKMUUIMMAYLJA-VBDCCKPSSA-N. The full InChI is InChI=1S/C29H48O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11,13,16,19,25-28H,5-10,12,14-15,17-18,20-22H2,1-4H3/b16-11+,19-13+/t25-,26?,27-,28?/m1/s1.
What are the key properties of methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate has a molecular weight of 492.70 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate is sourced from PubChem (CID 14851449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).