(3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one

C14H20O2 — CID 12015138

IUPAC(3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one
SMILESC/C=C1\C=C2C(C)(C)CCCC2(C)OC1=O
InChIInChI=1S/C14H20O2/c1-5-10-9-11-13(2,3)7-6-8-14(11,4)16-12(10)15/h5,9H,6-8H2,1-4H3/b10-5+
InChIKeyQTAYOWPEEVIVMT-BJMVGYQFSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds

About (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one

(3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one (PubChem CID 12015138) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one
PubChem CID12015138
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one
SMILESC/C=C1\C=C2C(C)(C)CCCC2(C)OC1=O
InChIInChI=1S/C14H20O2/c1-5-10-9-11-13(2,3)7-6-8-14(11,4)16-12(10)15/h5,9H,6-8H2,1-4H3/b10-5+
InChIKeyQTAYOWPEEVIVMT-BJMVGYQFSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
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 (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one?
The IUPAC name of (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one (CID 12015138) is (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one.
What is the SMILES notation for (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one?
The canonical SMILES for (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one is C/C=C1\C=C2C(C)(C)CCCC2(C)OC1=O.
What is the InChIKey of (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one?
The InChIKey is QTAYOWPEEVIVMT-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-10-9-11-13(2,3)7-6-8-14(11,4)16-12(10)15/h5,9H,6-8H2,1-4H3/b10-5+.
What are the key properties of (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one?
(3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-5,5,8a-trimethyl-7,8-dihydro-6H-chromen-2-one is sourced from PubChem (CID 12015138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).