4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one

C25H32O2 — CID 143797250

IUPAC4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one
SMILESC=C(C)CC(C#CC)c1ccc(OCC2=CC(CCC(C)=O)CCC2)cc1
InChIInChI=1S/C25H32O2/c1-5-7-24(16-19(2)3)23-12-14-25(15-13-23)27-18-22-9-6-8-21(17-22)11-10-20(4)26/h12-15,17,21,24H,2,6,8-11,16,18H2,1,3-4H3
InChIKeySEJMZDFERCQXJL-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.23
Rot. Bonds9

About 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one

4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one (PubChem CID 143797250) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one
PubChem CID143797250
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one
SMILESC=C(C)CC(C#CC)c1ccc(OCC2=CC(CCC(C)=O)CCC2)cc1
InChIInChI=1S/C25H32O2/c1-5-7-24(16-19(2)3)23-12-14-25(15-13-23)27-18-22-9-6-8-21(17-22)11-10-20(4)26/h12-15,17,21,24H,2,6,8-11,16,18H2,1,3-4H3
InChIKeySEJMZDFERCQXJL-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one with MolForge

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Related Compounds

3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
CID 143797218
methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate
CID 143797316
amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate
CID 143797261
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
sodium bis((3S)-3-[4-(spiro[4.5]dec-9-en-9-ylmethoxy)phenyl]hex-4-ynoate)
CID 157077031
4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]phenyl]cyclohex-3-en-1-ol
CID 144734654
3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
CID 68628762
(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
CID 42602613
CID 68629220
CID 68629220
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one?
The IUPAC name of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one (CID 143797250) is 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one.
What is the SMILES notation for 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one?
The canonical SMILES for 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one is C=C(C)CC(C#CC)c1ccc(OCC2=CC(CCC(C)=O)CCC2)cc1.
What is the InChIKey of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one?
The InChIKey is SEJMZDFERCQXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-5-7-24(16-19(2)3)23-12-14-25(15-13-23)27-18-22-9-6-8-21(17-22)11-10-20(4)26/h12-15,17,21,24H,2,6,8-11,16,18H2,1,3-4H3.
What are the key properties of 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one?
4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one has a molecular weight of 364.53 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one is sourced from PubChem (CID 143797250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).