[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate

C30H54O6 — CID 5471233

IUPAC[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
SMILESO=C(CCO)OCCCCCC/C=C\CCCCCC/C=C\CCCCCCCCOC(=O)CCO
InChIInChI=1S/C30H54O6/c31-25-23-29(33)35-27-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-28-36-30(34)24-26-32/h5,7,10,12,31-32H,1-4,6,8-9,11,13-28H2/b7-5-,12-10-
InChIKeyDCXZDDNUTNOVOS-PSVOIDRLSA-N
MW510.76 g/mol
LogP6.97
Rot. Bonds27

About [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate

[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate (PubChem CID 5471233) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate.

Molecular Properties

Compound Name[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
PubChem CID5471233
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Name[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
SMILESO=C(CCO)OCCCCCC/C=C\CCCCCC/C=C\CCCCCCCCOC(=O)CCO
InChIInChI=1S/C30H54O6/c31-25-23-29(33)35-27-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-28-36-30(34)24-26-32/h5,7,10,12,31-32H,1-4,6,8-9,11,13-28H2/b7-5-,12-10-
InChIKeyDCXZDDNUTNOVOS-PSVOIDRLSA-N
XLogP6.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(Z)-22-hydroxydocos-9-enyl] 3-hydroxypropanoate
CID 101066704
22-hydroxydocos-9-enyl 3-hydroxypropanoate
CID 163192331
13-hydroxytridecyl tetradec-9-enoate
CID 174214933
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
26-hydroxyhexacosyl tetradec-9-enoate
CID 174214708
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493

Frequently Asked Questions

What is the IUPAC name of [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate?
The IUPAC name of [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate (CID 5471233) is [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate.
What is the SMILES notation for [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate?
The canonical SMILES for [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate is O=C(CCO)OCCCCCC/C=C\CCCCCC/C=C\CCCCCCCCOC(=O)CCO.
What is the InChIKey of [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate?
The InChIKey is DCXZDDNUTNOVOS-PSVOIDRLSA-N. The full InChI is InChI=1S/C30H54O6/c31-25-23-29(33)35-27-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-28-36-30(34)24-26-32/h5,7,10,12,31-32H,1-4,6,8-9,11,13-28H2/b7-5-,12-10-.
What are the key properties of [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate?
[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate has a molecular weight of 510.76 g/mol, XLogP of 6.97, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate is sourced from PubChem (CID 5471233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).