(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate

C42H78O4 — CID 91406374

IUPAC(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H78O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)45-38-36-40(3)37-39-46-42(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40H,4-17,22-39H2,1-3H3
InChIKeyGPJHWPDCAVVDJV-UHFFFAOYSA-N
MW647.08 g/mol
LogP13.56
Rot. Bonds36

About (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate

(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate (PubChem CID 91406374) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate.

Molecular Properties

Compound Name(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
PubChem CID91406374
Molecular FormulaC42H78O4
Molecular Weight647.08 g/mol
Exact Mass646.59
IUPAC Name(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H78O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)45-38-36-40(3)37-39-46-42(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40H,4-17,22-39H2,1-3H3
InChIKeyGPJHWPDCAVVDJV-UHFFFAOYSA-N
XLogP13.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 513.56
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

3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
3-aminobutyl (Z)-octadec-9-enoate
CID 174875547
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate?
The IUPAC name of (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate (CID 91406374) is (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate.
What is the SMILES notation for (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate?
The canonical SMILES for (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCC(C)CCOC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate?
The InChIKey is GPJHWPDCAVVDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)45-38-36-40(3)37-39-46-42(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40H,4-17,22-39H2,1-3H3.
What are the key properties of (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate?
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate has a molecular weight of 647.08 g/mol, XLogP of 13.56, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate is sourced from PubChem (CID 91406374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).