hexadecyl 2,4-dimethyltetradec-2-enoate

C32H62O2 — CID 174832460

IUPAChexadecyl 2,4-dimethyltetradec-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(C)CCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-34-32(33)31(4)29-30(3)27-25-23-21-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyPDWVXWKYMSJCEU-UHFFFAOYSA-N
MW478.85 g/mol
LogP11.12
Rot. Bonds26

About hexadecyl 2,4-dimethyltetradec-2-enoate

hexadecyl 2,4-dimethyltetradec-2-enoate (PubChem CID 174832460) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is hexadecyl 2,4-dimethyltetradec-2-enoate.

Molecular Properties

Compound Namehexadecyl 2,4-dimethyltetradec-2-enoate
PubChem CID174832460
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Namehexadecyl 2,4-dimethyltetradec-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(C)CCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-34-32(33)31(4)29-30(3)27-25-23-21-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyPDWVXWKYMSJCEU-UHFFFAOYSA-N
XLogP11.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
dodecyl 4,6-dihydroxy-2-methylhept-2-enoate
CID 123467670
undecyl (E)-2-methylbut-2-enoate
CID 91701896
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 46177857
octyl 3-di(propan-2-yl)silyl-2-methylprop-2-enoate
CID 174838789
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
CID 139903694
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
heptyl 2-methylundec-2-enoate
CID 174231744
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
heptyl 2-methylhexadec-2-enoate
CID 174820936
6,8-dimethylnon-7-enyl acetate
CID 87610807
dodecyl 2-methylhenicos-2-enoate
CID 57172953

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2,4-dimethyltetradec-2-enoate?
The IUPAC name of hexadecyl 2,4-dimethyltetradec-2-enoate (CID 174832460) is hexadecyl 2,4-dimethyltetradec-2-enoate.
What is the SMILES notation for hexadecyl 2,4-dimethyltetradec-2-enoate?
The canonical SMILES for hexadecyl 2,4-dimethyltetradec-2-enoate is CCCCCCCCCCCCCCCCOC(=O)C(C)=CC(C)CCCCCCCCCC.
What is the InChIKey of hexadecyl 2,4-dimethyltetradec-2-enoate?
The InChIKey is PDWVXWKYMSJCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O2/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-34-32(33)31(4)29-30(3)27-25-23-21-14-12-10-8-6-2/h29-30H,5-28H2,1-4H3.
What are the key properties of hexadecyl 2,4-dimethyltetradec-2-enoate?
hexadecyl 2,4-dimethyltetradec-2-enoate has a molecular weight of 478.85 g/mol, XLogP of 11.12, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2,4-dimethyltetradec-2-enoate is sourced from PubChem (CID 174832460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).