3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one

C33H58O4 — CID 14852562

IUPAC3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CC1OC(=O)C1CCCCCC)OC1CCCCO1
InChIInChI=1S/C33H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36-32-26-22-23-27-35-32)28-31-30(33(34)37-31)25-21-8-6-4-2/h10-11,13-14,29-32H,3-9,12,15-28H2,1-2H3/b11-10-,14-13-
InChIKeyZQMKLGAQAJLQEC-XVTLYKPTSA-N
MW518.82 g/mol
LogP9.61
Rot. Bonds23

About 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one

3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one (PubChem CID 14852562) has the molecular formula C33H58O4 and a molecular weight of 518.82 g/mol. Its IUPAC name is 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one.

Molecular Properties

Compound Name3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
PubChem CID14852562
Molecular FormulaC33H58O4
Molecular Weight518.82 g/mol
Exact Mass518.43
IUPAC Name3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CC1OC(=O)C1CCCCCC)OC1CCCCO1
InChIInChI=1S/C33H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36-32-26-22-23-27-35-32)28-31-30(33(34)37-31)25-21-8-6-4-2/h10-11,13-14,29-32H,3-9,12,15-28H2,1-2H3/b11-10-,14-13-
InChIKeyZQMKLGAQAJLQEC-XVTLYKPTSA-N
XLogP9.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[8-(2-octylcyclopropyl)octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 127025836
(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid
CID 134990750
tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate
CID 11267446
(3S,4S)-3-[(E)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 11372827
methyl (Z,2S,3S,5S)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-13-enoate
CID 13817954
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
CID 18639598
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
CID 18639599
(3R,4R)-3-hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 18639611
2-allyl-3-hydroxy-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexadecanoic acid
CID 19794687
2-Hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
CID 19794737
2-[1-Hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
CID 19794753
3-Hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 19804459

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one?
The IUPAC name of 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one (CID 14852562) is 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one.
What is the SMILES notation for 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one?
The canonical SMILES for 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one is CCCCC/C=C\C/C=C\CCCCCCCC(CC1OC(=O)C1CCCCCC)OC1CCCCO1.
What is the InChIKey of 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one?
The InChIKey is ZQMKLGAQAJLQEC-XVTLYKPTSA-N. The full InChI is InChI=1S/C33H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36-32-26-22-23-27-35-32)28-31-30(33(34)37-31)25-21-8-6-4-2/h10-11,13-14,29-32H,3-9,12,15-28H2,1-2H3/b11-10-,14-13-.
What are the key properties of 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one?
3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one has a molecular weight of 518.82 g/mol, XLogP of 9.61, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one is sourced from PubChem (CID 14852562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).