3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one

C27H46O4 — CID 54361603

IUPAC3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one
SMILESCCCCCC=CCC=CCC(CC1OC(=O)C1CCCCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C27H46O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h10-11,13-14,23-26H,3-9,12,15-22H2,1-2H3/t23?,24?,25?,26-/m1/s1
InChIKeyUMWYXSPWJJZXLM-BDSJNSOASA-N
MW434.66 g/mol
LogP7.27
Rot. Bonds17

About 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one

3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one (PubChem CID 54361603) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one.

Molecular Properties

Compound Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one
PubChem CID54361603
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one
SMILESCCCCCC=CCC=CCC(CC1OC(=O)C1CCCCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C27H46O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h10-11,13-14,23-26H,3-9,12,15-22H2,1-2H3/t23?,24?,25?,26-/m1/s1
InChIKeyUMWYXSPWJJZXLM-BDSJNSOASA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.27
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'}

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Launch Full Analysis

Related Compounds

(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
3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
CID 14852562
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 16725728
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

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one?
The IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one (CID 54361603) is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one.
What is the SMILES notation for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one?
The canonical SMILES for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one is CCCCCC=CCC=CCC(CC1OC(=O)C1CCCCCC)O[C@@H]1CCCCO1.
What is the InChIKey of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one?
The InChIKey is UMWYXSPWJJZXLM-BDSJNSOASA-N. The full InChI is InChI=1S/C27H46O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h10-11,13-14,23-26H,3-9,12,15-22H2,1-2H3/t23?,24?,25?,26-/m1/s1.
What are the key properties of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one?
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one has a molecular weight of 434.66 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one is sourced from PubChem (CID 54361603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).