4-phenylmethoxycyclohexane-1-carbaldehyde

C14H18O2 — CID 86200940

IUPAC4-phenylmethoxycyclohexane-1-carbaldehyde
SMILESO=CC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2
InChIKeyQRULNFQXSNRBTQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.96
Rot. Bonds4

About 4-phenylmethoxycyclohexane-1-carbaldehyde

4-phenylmethoxycyclohexane-1-carbaldehyde (PubChem CID 86200940) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-phenylmethoxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-phenylmethoxycyclohexane-1-carbaldehyde
PubChem CID86200940
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-phenylmethoxycyclohexane-1-carbaldehyde
SMILESO=CC1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2
InChIKeyQRULNFQXSNRBTQ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxycyclohexane-1-carbaldehyde?
The IUPAC name of 4-phenylmethoxycyclohexane-1-carbaldehyde (CID 86200940) is 4-phenylmethoxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-phenylmethoxycyclohexane-1-carbaldehyde?
The canonical SMILES for 4-phenylmethoxycyclohexane-1-carbaldehyde is O=CC1CCC(OCc2ccccc2)CC1.
What is the InChIKey of 4-phenylmethoxycyclohexane-1-carbaldehyde?
The InChIKey is QRULNFQXSNRBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2.
What are the key properties of 4-phenylmethoxycyclohexane-1-carbaldehyde?
4-phenylmethoxycyclohexane-1-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 86200940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).