benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate

C26H40O3 — CID 118601136

IUPACbenzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
SMILESC=CCC1(O)CCCCCCCC(C(=O)OCc2ccccc2)CCCCCC1
InChIInChI=1S/C26H40O3/c1-2-19-26(28)20-13-6-3-4-11-17-24(18-12-5-7-14-21-26)25(27)29-22-23-15-9-8-10-16-23/h2,8-10,15-16,24,28H,1,3-7,11-14,17-22H2
InChIKeyBGRMQNUQBHUWRV-UHFFFAOYSA-N
MW400.60 g/mol
LogP6.74
Rot. Bonds5

About benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate

benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate (PubChem CID 118601136) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
PubChem CID118601136
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Namebenzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
SMILESC=CCC1(O)CCCCCCCC(C(=O)OCc2ccccc2)CCCCCC1
InChIInChI=1S/C26H40O3/c1-2-19-26(28)20-13-6-3-4-11-17-24(18-12-5-7-14-21-26)25(27)29-22-23-15-9-8-10-16-23/h2,8-10,15-16,24,28H,1,3-7,11-14,17-22H2
InChIKeyBGRMQNUQBHUWRV-UHFFFAOYSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
(4-ethenylphenyl)methyl cyclopentanecarboxylate
CID 175015138
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 1,2-diazaspiro[3.5]nonane-7-carboxylate
CID 175911999
benzyl 2-oxospiro[3.4]octane-7-carboxylate
CID 178071153
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
1-prop-2-enylcyclooctan-1-ol
CID 12640793
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020

Frequently Asked Questions

What is the IUPAC name of benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate?
The IUPAC name of benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate (CID 118601136) is benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate.
What is the SMILES notation for benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate?
The canonical SMILES for benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate is C=CCC1(O)CCCCCCCC(C(=O)OCc2ccccc2)CCCCCC1.
What is the InChIKey of benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate?
The InChIKey is BGRMQNUQBHUWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-2-19-26(28)20-13-6-3-4-11-17-24(18-12-5-7-14-21-26)25(27)29-22-23-15-9-8-10-16-23/h2,8-10,15-16,24,28H,1,3-7,11-14,17-22H2.
What are the key properties of benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate?
benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate has a molecular weight of 400.60 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate is sourced from PubChem (CID 118601136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).