3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate

C19H24O2 — CID 174349458

IUPAC3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate
SMILESCC(C)CCOC(=O)C=C1C=C(c2ccccc2)CCC1
InChIInChI=1S/C19H24O2/c1-15(2)11-12-21-19(20)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3
InChIKeyAOYXFZAOJYFNPY-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.77
Rot. Bonds5

About 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate

3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate (PubChem CID 174349458) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate
PubChem CID174349458
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate
SMILESCC(C)CCOC(=O)C=C1C=C(c2ccccc2)CCC1
InChIInChI=1S/C19H24O2/c1-15(2)11-12-21-19(20)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3
InChIKeyAOYXFZAOJYFNPY-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
The IUPAC name of 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate (CID 174349458) is 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate.
What is the SMILES notation for 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
The canonical SMILES for 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate is CC(C)CCOC(=O)C=C1C=C(c2ccccc2)CCC1.
What is the InChIKey of 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
The InChIKey is AOYXFZAOJYFNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-15(2)11-12-21-19(20)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3.
What are the key properties of 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate?
3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate has a molecular weight of 284.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(3-phenylcyclohex-2-en-1-ylidene)acetate is sourced from PubChem (CID 174349458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).