(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one

C16H18O2 — CID 91362077

IUPAC(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one
SMILESCC1C=C/C(=C2/COC3=CCCC=C3C2=O)CC1
InChIInChI=1S/C16H18O2/c1-11-6-8-12(9-7-11)14-10-18-15-5-3-2-4-13(15)16(14)17/h4-6,8,11H,2-3,7,9-10H2,1H3/b14-12+
InChIKeyKWSUVXSLGNGWBY-WYMLVPIESA-N
MW242.32 g/mol
LogP3.47
Rot. Bonds

About (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one

(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one (PubChem CID 91362077) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one
PubChem CID91362077
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one
SMILESCC1C=C/C(=C2/COC3=CCCC=C3C2=O)CC1
InChIInChI=1S/C16H18O2/c1-11-6-8-12(9-7-11)14-10-18-15-5-3-2-4-13(15)16(14)17/h4-6,8,11H,2-3,7,9-10H2,1H3/b14-12+
InChIKeyKWSUVXSLGNGWBY-WYMLVPIESA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.47
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 (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one?
The IUPAC name of (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one (CID 91362077) is (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one.
What is the SMILES notation for (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one?
The canonical SMILES for (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one is CC1C=C/C(=C2/COC3=CCCC=C3C2=O)CC1.
What is the InChIKey of (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one?
The InChIKey is KWSUVXSLGNGWBY-WYMLVPIESA-N. The full InChI is InChI=1S/C16H18O2/c1-11-6-8-12(9-7-11)14-10-18-15-5-3-2-4-13(15)16(14)17/h4-6,8,11H,2-3,7,9-10H2,1H3/b14-12+.
What are the key properties of (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one?
(3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one has a molecular weight of 242.32 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(4-methylcyclohex-2-en-1-ylidene)-6,7-dihydrochromen-4-one is sourced from PubChem (CID 91362077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).