2-phenylcycloheptane-1-carbaldehyde;prop-2-enal

C17H22O2 — CID 87968076

IUPAC2-phenylcycloheptane-1-carbaldehyde;prop-2-enal
SMILESC=CC=O.O=CC1CCCCCC1c1ccccc1
InChIInChI=1S/C14H18O.C3H4O/c15-11-13-9-5-2-6-10-14(13)12-7-3-1-4-8-12;1-2-3-4/h1,3-4,7-8,11,13-14H,2,5-6,9-10H2;2-3H,1H2
InChIKeyYJAQHPHMEKRKNN-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.92
Rot. Bonds3

About 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal

2-phenylcycloheptane-1-carbaldehyde;prop-2-enal (PubChem CID 87968076) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal.

Molecular Properties

Compound Name2-phenylcycloheptane-1-carbaldehyde;prop-2-enal
PubChem CID87968076
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-phenylcycloheptane-1-carbaldehyde;prop-2-enal
SMILESC=CC=O.O=CC1CCCCCC1c1ccccc1
InChIInChI=1S/C14H18O.C3H4O/c15-11-13-9-5-2-6-10-14(13)12-7-3-1-4-8-12;1-2-3-4/h1,3-4,7-8,11,13-14H,2,5-6,9-10H2;2-3H,1H2
InChIKeyYJAQHPHMEKRKNN-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal?
The IUPAC name of 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal (CID 87968076) is 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal.
What is the SMILES notation for 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal?
The canonical SMILES for 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal is C=CC=O.O=CC1CCCCCC1c1ccccc1.
What is the InChIKey of 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal?
The InChIKey is YJAQHPHMEKRKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O.C3H4O/c15-11-13-9-5-2-6-10-14(13)12-7-3-1-4-8-12;1-2-3-4/h1,3-4,7-8,11,13-14H,2,5-6,9-10H2;2-3H,1H2.
What are the key properties of 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal?
2-phenylcycloheptane-1-carbaldehyde;prop-2-enal has a molecular weight of 258.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcycloheptane-1-carbaldehyde;prop-2-enal is sourced from PubChem (CID 87968076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).