(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione

C39H72O2 — CID 87602106

IUPAC(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)36-37(3)39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-
InChIKeyKNKRBLSRMQCBDM-AUYXYSRISA-N
MW573.00 g/mol
LogP13.23
Rot. Bonds33

About (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione

(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione (PubChem CID 87602106) has the molecular formula C39H72O2 and a molecular weight of 573.00 g/mol. Its IUPAC name is (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Name(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
PubChem CID87602106
Molecular FormulaC39H72O2
Molecular Weight573.00 g/mol
Exact Mass572.55
IUPAC Name(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)36-37(3)39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-
InChIKeyKNKRBLSRMQCBDM-AUYXYSRISA-N
XLogP13.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.00
LogP ≤ 513.23
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

N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 138683043
15-methyltriacontane-14,17-dione
CID 57233805
(E)-triacont-15-ene-8,23-dione
CID 11849500
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053
(E)-nonadec-12-en-9-one
CID 15584258
(Z)-1,2-dihydroxydocos-13-en-5-one
CID 89218379
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione
CID 140870796
3-methyl-4-oxopentadecanoic acid
CID 58687449
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210

Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The IUPAC name of (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione (CID 87602106) is (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)CC(C)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The InChIKey is KNKRBLSRMQCBDM-AUYXYSRISA-N. The full InChI is InChI=1S/C39H72O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(40)36-37(3)39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37H,4-17,22-36H2,1-3H3/b20-18-,21-19-.
What are the key properties of (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione?
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione has a molecular weight of 573.00 g/mol, XLogP of 13.23, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 87602106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).