(5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one

C14H18O — CID 163043733

IUPAC(5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC[C@H]1/C=C/C=C/CCC
InChIInChI=1S/C14H18O/c1-3-4-5-6-7-9-13-10-8-11-14(15)12(13)2/h5-9,11,13H,2-4,10H2,1H3/b6-5+,9-7+/t13-/m1/s1
InChIKeyJNFGTEZBSNFLIN-XHOKYKBNSA-N
MW202.30 g/mol
LogP3.60
Rot. Bonds4

About (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one

(5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one (PubChem CID 163043733) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one
PubChem CID163043733
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC[C@H]1/C=C/C=C/CCC
InChIInChI=1S/C14H18O/c1-3-4-5-6-7-9-13-10-8-11-14(15)12(13)2/h5-9,11,13H,2-4,10H2,1H3/b6-5+,9-7+/t13-/m1/s1
InChIKeyJNFGTEZBSNFLIN-XHOKYKBNSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one (CID 163043733) is (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC[C@H]1/C=C/C=C/CCC.
What is the InChIKey of (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one?
The InChIKey is JNFGTEZBSNFLIN-XHOKYKBNSA-N. The full InChI is InChI=1S/C14H18O/c1-3-4-5-6-7-9-13-10-8-11-14(15)12(13)2/h5-9,11,13H,2-4,10H2,1H3/b6-5+,9-7+/t13-/m1/s1.
What are the key properties of (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one?
(5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3E)-hepta-1,3-dienyl]-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 163043733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).