[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate

C40H74O6 — CID 88668414

IUPAC[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)O
InChIInChI=1S/C40H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)45-36(3)39(40(43)44)46-38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36,39-40,43-44H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChIKeyBYHOMXADBDZUHS-AUYXYSRISA-N
MW651.03 g/mol
LogP11.22
Rot. Bonds34

About [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate

[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate (PubChem CID 88668414) has the molecular formula C40H74O6 and a molecular weight of 651.03 g/mol. Its IUPAC name is [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate
PubChem CID88668414
Molecular FormulaC40H74O6
Molecular Weight651.03 g/mol
Exact Mass650.55
IUPAC Name[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)O
InChIInChI=1S/C40H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)45-36(3)39(40(43)44)46-38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36,39-40,43-44H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChIKeyBYHOMXADBDZUHS-AUYXYSRISA-N
XLogP11.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
propan-2-yl (E)-dodec-4-enoate
CID 91750679
propan-2-yl (E)-dodec-5-enoate
CID 91750680
[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
CID 142692878
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129

Frequently Asked Questions

What is the IUPAC name of [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate (CID 88668414) is [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)O.
What is the InChIKey of [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is BYHOMXADBDZUHS-AUYXYSRISA-N. The full InChI is InChI=1S/C40H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)45-36(3)39(40(43)44)46-38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36,39-40,43-44H,4-17,22-35H2,1-3H3/b20-18-,21-19-.
What are the key properties of [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate?
[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 651.03 g/mol, XLogP of 11.22, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 88668414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).