(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene

C21H30O — CID 164531188

IUPAC(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene
SMILESC#C/C=C(\C=C(\O)CC1C=C(C)CCC1)C(/C)=C/C.C=CC
InChIInChI=1S/C18H24O.C3H6/c1-5-8-17(15(4)6-2)13-18(19)12-16-10-7-9-14(3)11-16;1-3-2/h1,6,8,11,13,16,19H,7,9-10,12H2,2-4H3;3H,1H2,2H3/b15-6+,17-8+,18-13+;
InChIKeyCXSBVWJDIANEKG-RSSOLDMUSA-N
MW298.47 g/mol
LogP6.28
Rot. Bonds4

About (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene

(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene (PubChem CID 164531188) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene.

Molecular Properties

Compound Name(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene
PubChem CID164531188
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene
SMILESC#C/C=C(\C=C(\O)CC1C=C(C)CCC1)C(/C)=C/C.C=CC
InChIInChI=1S/C18H24O.C3H6/c1-5-8-17(15(4)6-2)13-18(19)12-16-10-7-9-14(3)11-16;1-3-2/h1,6,8,11,13,16,19H,7,9-10,12H2,2-4H3;3H,1H2,2H3/b15-6+,17-8+,18-13+;
InChIKeyCXSBVWJDIANEKG-RSSOLDMUSA-N
XLogP6.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene with MolForge

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Launch Full Analysis

Related Compounds

1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one
CID 159191430
(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol
CID 174182807
(1R)-1-[(1S)-3-methylcyclohex-2-en-1-yl]prop-2-en-1-ol
CID 124705431
ethane;5-methyl-2-[(1S)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol;prop-1-ene
CID 172579088
3-methylcyclohex-2-en-1-ol;propane
CID 142858327
(3-methylcyclohex-2-en-1-yl) formate
CID 87738453
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
N-methyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
CID 156825393
4-ethenyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentyl-N-propan-2-ylcyclohexa-1,4-dien-1-amine
CID 156825398
CID 164591569
CID 164591569
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
CID 164591554

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene?
The IUPAC name of (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene (CID 164531188) is (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene.
What is the SMILES notation for (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene?
The canonical SMILES for (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene is C#C/C=C(\C=C(\O)CC1C=C(C)CCC1)C(/C)=C/C.C=CC.
What is the InChIKey of (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene?
The InChIKey is CXSBVWJDIANEKG-RSSOLDMUSA-N. The full InChI is InChI=1S/C18H24O.C3H6/c1-5-8-17(15(4)6-2)13-18(19)12-16-10-7-9-14(3)11-16;1-3-2/h1,6,8,11,13,16,19H,7,9-10,12H2,2-4H3;3H,1H2,2H3/b15-6+,17-8+,18-13+;.
What are the key properties of (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene?
(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene has a molecular weight of 298.47 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene is sourced from PubChem (CID 164531188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).