4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one

C42H78O3 — CID 140975482

IUPAC4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
SMILESC=CC(=O)C(CCCCCCCC)(CCCCCCCCC)OC(CCCCCCCC)(CCCCCCCCC)C(=O)C=C
InChIInChI=1S/C42H78O3/c1-7-13-17-21-25-29-33-37-41(39(43)11-5,35-31-27-23-19-15-9-3)45-42(40(44)12-6,36-32-28-24-20-16-10-4)38-34-30-26-22-18-14-8-2/h11-12H,5-10,13-38H2,1-4H3
InChIKeyKJORFDMRUKYAML-UHFFFAOYSA-N
MW631.08 g/mol
LogP13.77
Rot. Bonds36

About 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one

4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one (PubChem CID 140975482) has the molecular formula C42H78O3 and a molecular weight of 631.08 g/mol. Its IUPAC name is 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one.

Molecular Properties

Compound Name4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
PubChem CID140975482
Molecular FormulaC42H78O3
Molecular Weight631.08 g/mol
Exact Mass630.60
IUPAC Name4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one
SMILESC=CC(=O)C(CCCCCCCC)(CCCCCCCCC)OC(CCCCCCCC)(CCCCCCCCC)C(=O)C=C
InChIInChI=1S/C42H78O3/c1-7-13-17-21-25-29-33-37-41(39(43)11-5,35-31-27-23-19-15-9-3)45-42(40(44)12-6,36-32-28-24-20-16-10-4)38-34-30-26-22-18-14-8-2/h11-12H,5-10,13-38H2,1-4H3
InChIKeyKJORFDMRUKYAML-UHFFFAOYSA-N
XLogP13.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.08
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-amino-4-methylpentadec-1-en-3-one
CID 168863815
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
carbanide;(4-methoxycarbonyl-3-oxotetradec-1-en-4-yl)azanium
CID 140518358
4-carbamoyloctadecan-4-yl prop-2-enoate
CID 87315191
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
CID 142714216
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
CID 141378337
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544

Frequently Asked Questions

What is the IUPAC name of 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one?
The IUPAC name of 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one (CID 140975482) is 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one.
What is the SMILES notation for 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one?
The canonical SMILES for 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one is C=CC(=O)C(CCCCCCCC)(CCCCCCCCC)OC(CCCCCCCC)(CCCCCCCCC)C(=O)C=C.
What is the InChIKey of 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one?
The InChIKey is KJORFDMRUKYAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O3/c1-7-13-17-21-25-29-33-37-41(39(43)11-5,35-31-27-23-19-15-9-3)45-42(40(44)12-6,36-32-28-24-20-16-10-4)38-34-30-26-22-18-14-8-2/h11-12H,5-10,13-38H2,1-4H3.
What are the key properties of 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one?
4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one has a molecular weight of 631.08 g/mol, XLogP of 13.77, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-4-(9-prop-2-enoyloctadecan-9-yloxy)tridec-1-en-3-one is sourced from PubChem (CID 140975482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).