3-phenylmethoxycycloheptene

C14H18O — CID 12512694

IUPAC3-phenylmethoxycycloheptene
SMILESC1=CC(OCc2ccccc2)CCCC1
InChIInChI=1S/C14H18O/c1-2-7-11-14(10-6-1)15-12-13-8-4-3-5-9-13/h3-6,8-10,14H,1-2,7,11-12H2
InChIKeyLGPAXSAMZSRFRG-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.70
Rot. Bonds3

About 3-phenylmethoxycycloheptene

3-phenylmethoxycycloheptene (PubChem CID 12512694) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-phenylmethoxycycloheptene.

Molecular Properties

Compound Name3-phenylmethoxycycloheptene
PubChem CID12512694
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name3-phenylmethoxycycloheptene
SMILESC1=CC(OCc2ccccc2)CCCC1
InChIInChI=1S/C14H18O/c1-2-7-11-14(10-6-1)15-12-13-8-4-3-5-9-13/h3-6,8-10,14H,1-2,7,11-12H2
InChIKeyLGPAXSAMZSRFRG-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2Z)-cyclooct-2-en-1-yl]oxymethyl]benzoic acid
CID 131983406
azane;cyclopentyloxymethylbenzene
CID 69411306
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
2-cyclopent-2-en-1-yloxyethoxymethylbenzene;ethane
CID 144529149
(1R)-N,N-dibenzylcyclohept-2-en-1-amine
CID 139091236
3-phenylmethoxy-1,2,3,6-tetrahydropyridine
CID 101158564
benzyl N-[(1S)-cyclohex-2-en-1-yl]carbamate
CID 129365778
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665
6-phenylmethoxycyclohex-2-en-1-amine
CID 22329463
(3R)-3-(2-phenylethyl)cycloheptene
CID 102587437

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxycycloheptene?
The IUPAC name of 3-phenylmethoxycycloheptene (CID 12512694) is 3-phenylmethoxycycloheptene.
What is the SMILES notation for 3-phenylmethoxycycloheptene?
The canonical SMILES for 3-phenylmethoxycycloheptene is C1=CC(OCc2ccccc2)CCCC1.
What is the InChIKey of 3-phenylmethoxycycloheptene?
The InChIKey is LGPAXSAMZSRFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-2-7-11-14(10-6-1)15-12-13-8-4-3-5-9-13/h3-6,8-10,14H,1-2,7,11-12H2.
What are the key properties of 3-phenylmethoxycycloheptene?
3-phenylmethoxycycloheptene has a molecular weight of 202.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxycycloheptene is sourced from PubChem (CID 12512694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).