[(1S)-2-methylidenecycloheptyl]-phenylmethanone

C15H18O — CID 102046859

IUPAC[(1S)-2-methylidenecycloheptyl]-phenylmethanone
SMILESC=C1CCCCC[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O/c1-12-8-4-2-7-11-14(12)15(16)13-9-5-3-6-10-13/h3,5-6,9-10,14H,1-2,4,7-8,11H2/t14-/m0/s1
InChIKeyCTBUQEGAHWTCMM-AWEZNQCLSA-N
MW214.31 g/mol
LogP4.01
Rot. Bonds2

About [(1S)-2-methylidenecycloheptyl]-phenylmethanone

[(1S)-2-methylidenecycloheptyl]-phenylmethanone (PubChem CID 102046859) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is [(1S)-2-methylidenecycloheptyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S)-2-methylidenecycloheptyl]-phenylmethanone
PubChem CID102046859
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name[(1S)-2-methylidenecycloheptyl]-phenylmethanone
SMILESC=C1CCCCC[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O/c1-12-8-4-2-7-11-14(12)15(16)13-9-5-3-6-10-13/h3,5-6,9-10,14H,1-2,4,7-8,11H2/t14-/m0/s1
InChIKeyCTBUQEGAHWTCMM-AWEZNQCLSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methylidenecycloheptyl]-phenylmethanone?
The IUPAC name of [(1S)-2-methylidenecycloheptyl]-phenylmethanone (CID 102046859) is [(1S)-2-methylidenecycloheptyl]-phenylmethanone.
What is the SMILES notation for [(1S)-2-methylidenecycloheptyl]-phenylmethanone?
The canonical SMILES for [(1S)-2-methylidenecycloheptyl]-phenylmethanone is C=C1CCCCC[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(1S)-2-methylidenecycloheptyl]-phenylmethanone?
The InChIKey is CTBUQEGAHWTCMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18O/c1-12-8-4-2-7-11-14(12)15(16)13-9-5-3-6-10-13/h3,5-6,9-10,14H,1-2,4,7-8,11H2/t14-/m0/s1.
What are the key properties of [(1S)-2-methylidenecycloheptyl]-phenylmethanone?
[(1S)-2-methylidenecycloheptyl]-phenylmethanone has a molecular weight of 214.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methylidenecycloheptyl]-phenylmethanone is sourced from PubChem (CID 102046859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).