(E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione

C42H80O2 — CID 156627173

IUPAC(E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione
SMILESCCCCCCCCC(/C=C/CCCCCCC(=O)C(C)C)C(CCCCCCCC)CCCCCCCCC(=O)C(C)C
InChIInChI=1S/C42H80O2/c1-7-9-11-13-19-25-31-39(33-27-21-15-17-23-29-35-41(43)37(3)4)40(32-26-20-14-12-10-8-2)34-28-22-16-18-24-30-36-42(44)38(5)6/h27,33,37-40H,7-26,28-32,34-36H2,1-6H3/b33-27+
InChIKeyPAGUCALKLNVZRZ-MUGXBBEHSA-N
MW617.10 g/mol
LogP14.19
Rot. Bonds34

About (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione

(E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione (PubChem CID 156627173) has the molecular formula C42H80O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione.

Molecular Properties

Compound Name(E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione
PubChem CID156627173
Molecular FormulaC42H80O2
Molecular Weight617.10 g/mol
Exact Mass616.62
IUPAC Name(E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione
SMILESCCCCCCCCC(/C=C/CCCCCCC(=O)C(C)C)C(CCCCCCCC)CCCCCCCCC(=O)C(C)C
InChIInChI=1S/C42H80O2/c1-7-9-11-13-19-25-31-39(33-27-21-15-17-23-29-35-41(43)37(3)4)40(32-26-20-14-12-10-8-2)34-28-22-16-18-24-30-36-42(44)38(5)6/h27,33,37-40H,7-26,28-32,34-36H2,1-6H3/b33-27+
InChIKeyPAGUCALKLNVZRZ-MUGXBBEHSA-N
XLogP14.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 514.19
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'}

Analyze (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione with MolForge

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Related Compounds

(7Z,11Z,15Z,19Z)-2-methylpentacosa-7,11,15,19-tetraen-3-one
CID 140679119
9,10-dioctyloctadeca-7,11-diene
CID 173120989
2-methylhexadecan-3-one
CID 58030381
(E)-2-methyldodec-8-en-3-one
CID 176585053
9-methylnonadec-10-enoic acid
CID 57288184
9-hexan-2-ylpentadec-7-ene
CID 57270482
6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyltetradecan-3-one
CID 164990507
2-methyldecan-3-one;6-methylheptan-2-one;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;bis(2-methyltetradecan-3-one)
CID 164963890
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
CID 98118346

Frequently Asked Questions

What is the IUPAC name of (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione?
The IUPAC name of (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione (CID 156627173) is (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione.
What is the SMILES notation for (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione?
The canonical SMILES for (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione is CCCCCCCCC(/C=C/CCCCCCC(=O)C(C)C)C(CCCCCCCC)CCCCCCCCC(=O)C(C)C.
What is the InChIKey of (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione?
The InChIKey is PAGUCALKLNVZRZ-MUGXBBEHSA-N. The full InChI is InChI=1S/C42H80O2/c1-7-9-11-13-19-25-31-39(33-27-21-15-17-23-29-35-41(43)37(3)4)40(32-26-20-14-12-10-8-2)34-28-22-16-18-24-30-36-42(44)38(5)6/h27,33,37-40H,7-26,28-32,34-36H2,1-6H3/b33-27+.
What are the key properties of (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione?
(E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione has a molecular weight of 617.10 g/mol, XLogP of 14.19, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,23-dimethyl-12,13-dioctyltetracos-10-ene-3,22-dione is sourced from PubChem (CID 156627173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).