(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid

C22H32O4 — CID 162937994

IUPAC(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C(=O)O)=C/CC/C(C)=C\[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-15(2)20-13-12-16(3)8-6-10-19(22(24)25)11-7-9-17(4)14-21(20)26-18(5)23/h8,11,14,20-21H,1,6-7,9-10,12-13H2,2-5H3,(H,24,25)/b16-8+,17-14-,19-11-/t20-,21-/m0/s1
InChIKeyUEZWBWGIEOHSAA-JXEVISSMSA-N
MW360.49 g/mol
LogP5.37
Rot. Bonds3

About (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid

(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid (PubChem CID 162937994) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid.

Molecular Properties

Compound Name(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
PubChem CID162937994
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C(=O)O)=C/CC/C(C)=C\[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-15(2)20-13-12-16(3)8-6-10-19(22(24)25)11-7-9-17(4)14-21(20)26-18(5)23/h8,11,14,20-21H,1,6-7,9-10,12-13H2,2-5H3,(H,24,25)/b16-8+,17-14-,19-11-/t20-,21-/m0/s1
InChIKeyUEZWBWGIEOHSAA-JXEVISSMSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(2E,6E,10E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 102064462
2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90659154
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458
(1R,2E,6E,10E,14S)-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
CID 134774359
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
(1S,3E,7E,11E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 14217911

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid?
The IUPAC name of (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid (CID 162937994) is (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid.
What is the SMILES notation for (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid?
The canonical SMILES for (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid is C=C(C)[C@@H]1CC/C(C)=C/CC/C(C(=O)O)=C/CC/C(C)=C\[C@@H]1OC(C)=O.
What is the InChIKey of (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid?
The InChIKey is UEZWBWGIEOHSAA-JXEVISSMSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)20-13-12-16(3)8-6-10-19(22(24)25)11-7-9-17(4)14-21(20)26-18(5)23/h8,11,14,20-21H,1,6-7,9-10,12-13H2,2-5H3,(H,24,25)/b16-8+,17-14-,19-11-/t20-,21-/m0/s1.
What are the key properties of (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid?
(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid is sourced from PubChem (CID 162937994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).