[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate

C18H30O3 — CID 162873107

IUPAC[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate
SMILESC=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)OC(=O)CC
InChIInChI=1S/C18H30O3/c1-7-17(19)21-16(12-14(3)4)13-15(5)10-9-11-18(6,20)8-2/h8,10,12,16,20H,2,7,9,11,13H2,1,3-6H3/b15-10+/t16-,18-/m1/s1
InChIKeyWYWLOZXPFDNZML-XPQPCJHHSA-N
MW294.44 g/mol
LogP4.33
Rot. Bonds9

About [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate

[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate (PubChem CID 162873107) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate.

Molecular Properties

Compound Name[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate
PubChem CID162873107
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate
SMILESC=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)OC(=O)CC
InChIInChI=1S/C18H30O3/c1-7-17(19)21-16(12-14(3)4)13-15(5)10-9-11-18(6,20)8-2/h8,10,12,16,20H,2,7,9,11,13H2,1,3-6H3/b15-10+/t16-,18-/m1/s1
InChIKeyWYWLOZXPFDNZML-XPQPCJHHSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate with MolForge

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Related Compounds

[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate
CID 25180127
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
[(2E,6E,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 100992168
(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
CID 16760134
[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate
CID 44584713
[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate
CID 164627455
[(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 10042769
[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 14167377
[(4S,6E,8S,10R)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 14707122
[(2Z,5E,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 25147192
(8,10-Dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl) acetate
CID 92012847
[(6E,8S,10E,12S,14S)-12-acetyloxy-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
CID 93061254

Frequently Asked Questions

What is the IUPAC name of [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate?
The IUPAC name of [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate (CID 162873107) is [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate.
What is the SMILES notation for [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate?
The canonical SMILES for [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate is C=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)OC(=O)CC.
What is the InChIKey of [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate?
The InChIKey is WYWLOZXPFDNZML-XPQPCJHHSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-17(19)21-16(12-14(3)4)13-15(5)10-9-11-18(6,20)8-2/h8,10,12,16,20H,2,7,9,11,13H2,1,3-6H3/b15-10+/t16-,18-/m1/s1.
What are the key properties of [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate?
[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate has a molecular weight of 294.44 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate is sourced from PubChem (CID 162873107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).