2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C37H62O2 — CID 68518138

IUPAC2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)COC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C37H62O2/c1-6-8-10-12-14-16-18-20-22-24-35(25-23-21-19-17-15-13-11-9-7-2)31-39-37(38)33(5)36-28-26-34(27-29-36)30-32(3)4/h6-7,26-29,32-33,35H,1-2,8-25,30-31H2,3-5H3/t33-/m0/s1
InChIKeyUSSKICSJMFJVBU-XIFFEERXSA-N
MW538.90 g/mol
LogP11.54
Rot. Bonds26

About 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 68518138) has the molecular formula C37H62O2 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID68518138
Molecular FormulaC37H62O2
Molecular Weight538.90 g/mol
Exact Mass538.47
IUPAC Name2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)COC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C37H62O2/c1-6-8-10-12-14-16-18-20-22-24-35(25-23-21-19-17-15-13-11-9-7-2)31-39-37(38)33(5)36-28-26-34(27-29-36)30-32(3)4/h6-7,26-29,32-33,35H,1-2,8-25,30-31H2,3-5H3/t33-/m0/s1
InChIKeyUSSKICSJMFJVBU-XIFFEERXSA-N
XLogP11.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
CID 90388689
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177352986

Frequently Asked Questions

What is the IUPAC name of 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 68518138) is 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is C=CCCCCCCCCCC(CCCCCCCCCC=C)COC(=O)[C@@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is USSKICSJMFJVBU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H62O2/c1-6-8-10-12-14-16-18-20-22-24-35(25-23-21-19-17-15-13-11-9-7-2)31-39-37(38)33(5)36-28-26-34(27-29-36)30-32(3)4/h6-7,26-29,32-33,35H,1-2,8-25,30-31H2,3-5H3/t33-/m0/s1.
What are the key properties of 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 538.90 g/mol, XLogP of 11.54, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 68518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).