[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate

C19H28O4 — CID 162853002

IUPAC[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
SMILESC[C@H](/C=C/C=C(\C)/C=C)[C@H](/C=C/C(C)(C)OC(=O)C)OC(=O)C
InChIInChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18+/m1/s1
InChIKeyGYTQVGSRQSVLQM-VFGFEDTLSA-N
MW320.40 g/mol
LogP4.30
Rot. Bonds10

About [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate

[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate (PubChem CID 162853002) has the molecular formula C19H28O4 and a molecular weight of 320.40 g/mol. Its IUPAC name is [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate.

Molecular Properties

Compound Name[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
PubChem CID162853002
Molecular FormulaC19H28O4
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
SMILESC[C@H](/C=C/C=C(\C)/C=C)[C@H](/C=C/C(C)(C)OC(=O)C)OC(=O)C
InChIInChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18+/m1/s1
InChIKeyGYTQVGSRQSVLQM-VFGFEDTLSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity509

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate with MolForge

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Related Compounds

Artemisyl acetate
CID 524254
(2S,3S)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 137650531
1,5,7-Octatrien-3-ol, 2,6-dimethyl-, 3-acetate, (5E)-
CID 6437751
[(6E,9Z)-2-(acetyloxymethyl)-6,10-dimethyldodeca-2,6,9,11-tetraenyl] acetate
CID 168289002
[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
CID 10495947
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
CID 11002152
[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] acetate
CID 14890510
(2-Acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl) acetate
CID 85159910
[(1E,3Z,4R,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 101388397
[(2E,6E,8S,10E)-8,12-diacetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
CID 163099579
1,6,8,10-Dodecatetraene-1,4-diol, 3-((acetyloxy)methylene)-7,11-dimethyl-, diacetate, (1E,3Z,6E,8E)-
CID 5281528
[(1E,3Z,6E)-4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
CID 11463075

Frequently Asked Questions

What is the IUPAC name of [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
The IUPAC name of [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate (CID 162853002) is [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate.
What is the SMILES notation for [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
The canonical SMILES for [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate is C[C@H](/C=C/C=C(\C)/C=C)[C@H](/C=C/C(C)(C)OC(=O)C)OC(=O)C.
What is the InChIKey of [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
The InChIKey is GYTQVGSRQSVLQM-VFGFEDTLSA-N. The full InChI is InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18+/m1/s1.
What are the key properties of [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate has a molecular weight of 320.40 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate is sourced from PubChem (CID 162853002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).