(2E)-2-(4-methylcycloheptylidene)acetic acid

C10H16O2 — CID 65081122

IUPAC(2E)-2-(4-methylcycloheptylidene)acetic acid
SMILESCC1CCC/C(=C\C(=O)O)CC1
InChIInChI=1S/C10H16O2/c1-8-3-2-4-9(6-5-8)7-10(11)12/h7-8H,2-6H2,1H3,(H,11,12)/b9-7+
InChIKeyUOWHCNSDQIMYKY-VQHVLOKHSA-N
MW168.24 g/mol
LogP2.60
Rot. Bonds1

About (2E)-2-(4-methylcycloheptylidene)acetic acid

(2E)-2-(4-methylcycloheptylidene)acetic acid (PubChem CID 65081122) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E)-2-(4-methylcycloheptylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4-methylcycloheptylidene)acetic acid
PubChem CID65081122
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E)-2-(4-methylcycloheptylidene)acetic acid
SMILESCC1CCC/C(=C\C(=O)O)CC1
InChIInChI=1S/C10H16O2/c1-8-3-2-4-9(6-5-8)7-10(11)12/h7-8H,2-6H2,1H3,(H,11,12)/b9-7+
InChIKeyUOWHCNSDQIMYKY-VQHVLOKHSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-methylcycloheptylidene)acetic acid?
The IUPAC name of (2E)-2-(4-methylcycloheptylidene)acetic acid (CID 65081122) is (2E)-2-(4-methylcycloheptylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4-methylcycloheptylidene)acetic acid?
The canonical SMILES for (2E)-2-(4-methylcycloheptylidene)acetic acid is CC1CCC/C(=C\C(=O)O)CC1.
What is the InChIKey of (2E)-2-(4-methylcycloheptylidene)acetic acid?
The InChIKey is UOWHCNSDQIMYKY-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H16O2/c1-8-3-2-4-9(6-5-8)7-10(11)12/h7-8H,2-6H2,1H3,(H,11,12)/b9-7+.
What are the key properties of (2E)-2-(4-methylcycloheptylidene)acetic acid?
(2E)-2-(4-methylcycloheptylidene)acetic acid has a molecular weight of 168.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-methylcycloheptylidene)acetic acid is sourced from PubChem (CID 65081122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).