(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione

C39H70O3 — CID 87720079

IUPAC(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(C)=O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H70O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)39(36(3)40)38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChIKeyHJPRPPHCMOJYEP-AUYXYSRISA-N
MW586.99 g/mol
LogP12.40
Rot. Bonds33

About (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione (PubChem CID 87720079) has the molecular formula C39H70O3 and a molecular weight of 586.99 g/mol. Its IUPAC name is (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
PubChem CID87720079
Molecular FormulaC39H70O3
Molecular Weight586.99 g/mol
Exact Mass586.53
IUPAC Name(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(C)=O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H70O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)39(36(3)40)38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChIKeyHJPRPPHCMOJYEP-AUYXYSRISA-N
XLogP12.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632
(Z)-tricos-16-en-2-one
CID 134866400
henicos-9-en-2-one
CID 91100997
tetratriacont-20-en-2-one
CID 56637991
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
CID 91475536
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione (CID 87720079) is (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(C(C)=O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione?
The InChIKey is HJPRPPHCMOJYEP-AUYXYSRISA-N. The full InChI is InChI=1S/C39H70O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)39(36(3)40)38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-35H2,1-3H3/b20-18-,21-19-.
What are the key properties of (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione has a molecular weight of 586.99 g/mol, XLogP of 12.40, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 87720079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).