[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate

C27H38O3 — CID 11058683

IUPAC[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
SMILESC=CC[C@H](/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C27H38O3/c1-7-13-25(30-27(28)26(29-6)24-18-9-8-10-19-24)20-23(5)17-12-16-22(4)15-11-14-21(2)3/h7-10,14,16,18-20,25-26H,1,11-13,15,17H2,2-6H3/b22-16+,23-20+/t25-,26+/m1/s1
InChIKeyLAQCLMISSHTMMN-VQLIYGTESA-N
MW410.60 g/mol
LogP7.28
Rot. Bonds13

About [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate

[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 11058683) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
PubChem CID11058683
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate
SMILESC=CC[C@H](/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C27H38O3/c1-7-13-25(30-27(28)26(29-6)24-18-9-8-10-19-24)20-23(5)17-12-16-22(4)15-11-14-21(2)3/h7-10,14,16,18-20,25-26H,1,11-13,15,17H2,2-6H3/b22-16+,23-20+/t25-,26+/m1/s1
InChIKeyLAQCLMISSHTMMN-VQLIYGTESA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
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CID 11758966
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]oxymethylbenzene
CID 70359002
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid
CID 57137592
bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
CID 87993813
1-methoxy-1-phenylhept-6-en-2-one
CID 116751531
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
3-(methoxymethyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
CID 68789854
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554

Frequently Asked Questions

What is the IUPAC name of [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate (CID 11058683) is [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate is C=CC[C@H](/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(=O)[C@@H](OC)c1ccccc1.
What is the InChIKey of [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is LAQCLMISSHTMMN-VQLIYGTESA-N. The full InChI is InChI=1S/C27H38O3/c1-7-13-25(30-27(28)26(29-6)24-18-9-8-10-19-24)20-23(5)17-12-16-22(4)15-11-14-21(2)3/h7-10,14,16,18-20,25-26H,1,11-13,15,17H2,2-6H3/b22-16+,23-20+/t25-,26+/m1/s1.
What are the key properties of [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate?
[(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 410.60 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 11058683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).