[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate

C31H48O4 — CID 11155967

IUPAC[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-28(34-30(32)27-21-16-14-17-22-27)29-26-33-31(35-29)24-19-15-20-25-31/h14,16-18,21-23,28-29H,2-13,15,19-20,24-26H2,1H3/b23-18+/t28-,29-/m1/s1
InChIKeyLKPTWWKSDXXVIL-PJQHKJQMSA-N
MW484.72 g/mol
LogP8.55
Rot. Bonds16

About [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate

[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate (PubChem CID 11155967) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate.

Molecular Properties

Compound Name[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
PubChem CID11155967
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-28(34-30(32)27-21-16-14-17-22-27)29-26-33-31(35-29)24-19-15-20-25-31/h14,16-18,21-23,28-29H,2-13,15,19-20,24-26H2,1H3/b23-18+/t28-,29-/m1/s1
InChIKeyLKPTWWKSDXXVIL-PJQHKJQMSA-N
XLogP8.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
CID 124837271
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
CID 53495956
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
CID 100962398
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]tridecoxy]-diphenylsilane
CID 102211926
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
(E,1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylmethoxypent-3-en-1-ol
CID 101106606
(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
CID 172551638
(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551645
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate?
The IUPAC name of [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate (CID 11155967) is [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate.
What is the SMILES notation for [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate?
The canonical SMILES for [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate?
The InChIKey is LKPTWWKSDXXVIL-PJQHKJQMSA-N. The full InChI is InChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-28(34-30(32)27-21-16-14-17-22-27)29-26-33-31(35-29)24-19-15-20-25-31/h14,16-18,21-23,28-29H,2-13,15,19-20,24-26H2,1H3/b23-18+/t28-,29-/m1/s1.
What are the key properties of [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate?
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate has a molecular weight of 484.72 g/mol, XLogP of 8.55, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate is sourced from PubChem (CID 11155967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).