(1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one

C17H20O2 — CID 145204630

IUPAC(1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one
SMILESC=CC/C1=C/OC(C)/C=C\C2=C(C=CCC2)CC1=O
InChIInChI=1S/C17H20O2/c1-3-6-16-12-19-13(2)9-10-14-7-4-5-8-15(14)11-17(16)18/h3,5,8-10,12-13H,1,4,6-7,11H2,2H3/b10-9-,16-12-
InChIKeyMEZCQVCELOXFCJ-ZQJDLNAESA-N
MW256.34 g/mol
LogP4.03
Rot. Bonds2

About (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one

(1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one (PubChem CID 145204630) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one.

Molecular Properties

Compound Name(1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one
PubChem CID145204630
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one
SMILESC=CC/C1=C/OC(C)/C=C\C2=C(C=CCC2)CC1=O
InChIInChI=1S/C17H20O2/c1-3-6-16-12-19-13(2)9-10-14-7-4-5-8-15(14)11-17(16)18/h3,5,8-10,12-13H,1,4,6-7,11H2,2H3/b10-9-,16-12-
InChIKeyMEZCQVCELOXFCJ-ZQJDLNAESA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-1,2,5,6-tetrahydronaphthalene
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[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
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(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
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(3-methyl-6-prop-2-enylcyclohexa-1,5-dien-1-yl) 2-methylpropanoate
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CID 90362391

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one?
The IUPAC name of (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one (CID 145204630) is (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one.
What is the SMILES notation for (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one?
The canonical SMILES for (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one is C=CC/C1=C/OC(C)/C=C\C2=C(C=CCC2)CC1=O.
What is the InChIKey of (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one?
The InChIKey is MEZCQVCELOXFCJ-ZQJDLNAESA-N. The full InChI is InChI=1S/C17H20O2/c1-3-6-16-12-19-13(2)9-10-14-7-4-5-8-15(14)11-17(16)18/h3,5,8-10,12-13H,1,4,6-7,11H2,2H3/b10-9-,16-12-.
What are the key properties of (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one?
(1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one has a molecular weight of 256.34 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-3-methyl-6-prop-2-enyl-3,8,11,12-tetrahydro-4-benzoxecin-7-one is sourced from PubChem (CID 145204630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).