[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate

C25H38O4 — CID 10001182

IUPAC[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
SMILESC=CC[C@@H](CCCCCCCCCCC)OC(=O)[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C25H38O4/c1-4-6-7-8-9-10-11-12-16-20-23(17-5-2)29-25(27)24(28-21(3)26)22-18-14-13-15-19-22/h5,13-15,18-19,23-24H,2,4,6-12,16-17,20H2,1,3H3/t23-,24+/m0/s1
InChIKeyPFHQGJZBISBLGP-BJKOFHAPSA-N
MW402.58 g/mol
LogP6.70
Rot. Bonds16

About [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate

[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate (PubChem CID 10001182) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
PubChem CID10001182
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
SMILESC=CC[C@@H](CCCCCCCCCCC)OC(=O)[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C25H38O4/c1-4-6-7-8-9-10-11-12-16-20-23(17-5-2)29-25(27)24(28-21(3)26)22-18-14-13-15-19-22/h5,13-15,18-19,23-24H,2,4,6-12,16-17,20H2,1,3H3/t23-,24+/m0/s1
InChIKeyPFHQGJZBISBLGP-BJKOFHAPSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
1-phenylethyl 2-methyloctanoate
CID 121241177
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
1-phenylethyl 2-butyloctanoate
CID 129279140
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
non-1-en-4-yl propanoate
CID 139804434
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
CID 74953806
1-phenylpentyl 2-decyldodecanoate
CID 129279378
bis(3-phenyldecyl) carbonate
CID 67180027

Frequently Asked Questions

What is the IUPAC name of [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate (CID 10001182) is [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate is C=CC[C@@H](CCCCCCCCCCC)OC(=O)[C@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate?
The InChIKey is PFHQGJZBISBLGP-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H38O4/c1-4-6-7-8-9-10-11-12-16-20-23(17-5-2)29-25(27)24(28-21(3)26)22-18-14-13-15-19-22/h5,13-15,18-19,23-24H,2,4,6-12,16-17,20H2,1,3H3/t23-,24+/m0/s1.
What are the key properties of [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate?
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate has a molecular weight of 402.58 g/mol, XLogP of 6.70, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10001182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).