1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione

C37H70O5 — CID 139343116

IUPAC1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)C(O)(CO)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(31-36(41)37(42,32-38)33-39)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,38-39,42H,3-16,18,20-33H2,1-2H3/b19-17-
InChIKeyRDWIBOBOTOJAHB-ZPHPHTNESA-N
MW594.96 g/mol
LogP9.59
Rot. Bonds33

About 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione

1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione (PubChem CID 139343116) has the molecular formula C37H70O5 and a molecular weight of 594.96 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
PubChem CID139343116
Molecular FormulaC37H70O5
Molecular Weight594.96 g/mol
Exact Mass594.52
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)C(O)(CO)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(31-36(41)37(42,32-38)33-39)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,38-39,42H,3-16,18,20-33H2,1-2H3/b19-17-
InChIKeyRDWIBOBOTOJAHB-ZPHPHTNESA-N
XLogP9.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
CID 89401528
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
CID 89401156
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
6-oxo-5-trideca-4,7-dienylhenicosanal
CID 57280936
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
8-oxo-7-undeca-2,5-dienylpentacosanal
CID 57215682
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione
CID 140870796

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione (CID 139343116) is 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione is CCCCCCCC/C=C\CCCCCC(CC(=O)C(O)(CO)CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione?
The InChIKey is RDWIBOBOTOJAHB-ZPHPHTNESA-N. The full InChI is InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(31-36(41)37(42,32-38)33-39)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,38-39,42H,3-16,18,20-33H2,1-2H3/b19-17-.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione?
1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione has a molecular weight of 594.96 g/mol, XLogP of 9.59, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione is sourced from PubChem (CID 139343116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).