2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one

C30H52O — CID 142833957

IUPAC2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one
SMILESC/C(=C\C(CC(C)C)C1C=CCCC1)C1=CCCC=C1.CC(C)=O.CCCCCCC
InChIInChI=1S/C20H30.C7H16.C3H6O/c1-16(2)14-20(19-12-8-5-9-13-19)15-17(3)18-10-6-4-7-11-18;1-3-5-7-6-4-2;1-3(2)4/h6,8,10-12,15-16,19-20H,4-5,7,9,13-14H2,1-3H3;3-7H2,1-2H3;1-2H3/b17-15+;;
InChIKeyDXCZDSZDNGSNKW-UVVJDXDRSA-N
MW428.75 g/mol
LogP9.80
Rot. Bonds9

About 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one

2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one (PubChem CID 142833957) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one.

Molecular Properties

Compound Name2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one
PubChem CID142833957
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one
SMILESC/C(=C\C(CC(C)C)C1C=CCCC1)C1=CCCC=C1.CC(C)=O.CCCCCCC
InChIInChI=1S/C20H30.C7H16.C3H6O/c1-16(2)14-20(19-12-8-5-9-13-19)15-17(3)18-10-6-4-7-11-18;1-3-5-7-6-4-2;1-3(2)4/h6,8,10-12,15-16,19-20H,4-5,7,9,13-14H2,1-3H3;3-7H2,1-2H3;1-2H3/b17-15+;;
InChIKeyDXCZDSZDNGSNKW-UVVJDXDRSA-N
XLogP9.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-4-cyclohex-2-en-1-yl-2-methylpent-2-enoic acid
CID 15359728
[(1R)-cyclohex-2-en-1-yl]methanediol;ethane
CID 143031665
4-cyclohex-2-en-1-yl-2-methylpentanoic acid
CID 22395768
2-cyclohex-2-en-1-ylpentanoic acid
CID 12609529
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
CID 89129872
S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
CID 58112212
3-[(Z)-2-bromodec-1-enyl]cyclohexene
CID 71493572
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
(3R)-3-hexylcyclohexene
CID 144775192
methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one?
The IUPAC name of 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one (CID 142833957) is 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one.
What is the SMILES notation for 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one?
The canonical SMILES for 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one is C/C(=C\C(CC(C)C)C1C=CCCC1)C1=CCCC=C1.CC(C)=O.CCCCCCC.
What is the InChIKey of 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one?
The InChIKey is DXCZDSZDNGSNKW-UVVJDXDRSA-N. The full InChI is InChI=1S/C20H30.C7H16.C3H6O/c1-16(2)14-20(19-12-8-5-9-13-19)15-17(3)18-10-6-4-7-11-18;1-3-5-7-6-4-2;1-3(2)4/h6,8,10-12,15-16,19-20H,4-5,7,9,13-14H2,1-3H3;3-7H2,1-2H3;1-2H3/b17-15+;;.
What are the key properties of 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one?
2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one has a molecular weight of 428.75 g/mol, XLogP of 9.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-cyclohex-2-en-1-yl-6-methylhept-2-en-2-yl]cyclohexa-1,3-diene;heptane;propan-2-one is sourced from PubChem (CID 142833957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).