(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal

C17H24O2 — CID 10611389

IUPAC(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@]1(C)CC/C=C(/C)C=O
InChIInChI=1S/C17H24O2/c1-12(2)15-9-8-14(4)16(19)17(15,5)10-6-7-13(3)11-18/h7-8,11,15H,1,6,9-10H2,2-5H3/b13-7-/t15-,17-/m1/s1
InChIKeyCRGMZOKBLZWVLU-SQNOUHKPSA-N
MW260.38 g/mol
LogP4.03
Rot. Bonds5

About (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal

(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal (PubChem CID 10611389) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal.

Molecular Properties

Compound Name(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal
PubChem CID10611389
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@]1(C)CC/C=C(/C)C=O
InChIInChI=1S/C17H24O2/c1-12(2)15-9-8-14(4)16(19)17(15,5)10-6-7-13(3)11-18/h7-8,11,15H,1,6,9-10H2,2-5H3/b13-7-/t15-,17-/m1/s1
InChIKeyCRGMZOKBLZWVLU-SQNOUHKPSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal with MolForge

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Launch Full Analysis

Related Compounds

6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 22466510
(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal
CID 91747476
2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606935
(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606938
6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 71390243
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
2,6,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130145587
2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal
CID 123908863
(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 125113933
(5R,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 129365391
4,7,9-trimethyl-1-prop-1-en-2-ylspiro[4.5]dec-3-en-8-one
CID 154157892
2-methyl-6-methylideneocta-2,7-dienal
CID 57156590

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal?
The IUPAC name of (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal (CID 10611389) is (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal.
What is the SMILES notation for (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal?
The canonical SMILES for (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal is C=C(C)[C@H]1CC=C(C)C(=O)[C@]1(C)CC/C=C(/C)C=O.
What is the InChIKey of (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal?
The InChIKey is CRGMZOKBLZWVLU-SQNOUHKPSA-N. The full InChI is InChI=1S/C17H24O2/c1-12(2)15-9-8-14(4)16(19)17(15,5)10-6-7-13(3)11-18/h7-8,11,15H,1,6,9-10H2,2-5H3/b13-7-/t15-,17-/m1/s1.
What are the key properties of (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal?
(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal has a molecular weight of 260.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal is sourced from PubChem (CID 10611389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).