1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

C30H44O2 — CID 18657474

IUPAC1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(COc3ccc(OCC)cc3)CC2)CC1
InChIInChI=1S/C30H44O2/c1-3-5-6-9-25-12-14-26(15-13-25)10-7-8-11-27-16-18-28(19-17-27)24-32-30-22-20-29(21-23-30)31-4-2/h7,10,20-23,25-28H,3-6,9,12-19,24H2,1-2H3/b10-7+
InChIKeyKVBHBOOKJGWDPR-JXMROGBWSA-N
MW436.68 g/mol
LogP8.22
Rot. Bonds10

About 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (PubChem CID 18657474) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
PubChem CID18657474
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(COc3ccc(OCC)cc3)CC2)CC1
InChIInChI=1S/C30H44O2/c1-3-5-6-9-25-12-14-26(15-13-25)10-7-8-11-27-16-18-28(19-17-27)24-32-30-22-20-29(21-23-30)31-4-2/h7,10,20-23,25-28H,3-6,9,12-19,24H2,1-2H3/b10-7+
InChIKeyKVBHBOOKJGWDPR-JXMROGBWSA-N
XLogP8.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene with MolForge

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Related Compounds

1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077
1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54568088
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 18657525
1-(difluoromethyl)-4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54354889
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The IUPAC name of 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (CID 18657474) is 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is CCCCCC1CCC(/C=C/C#CC2CCC(COc3ccc(OCC)cc3)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The InChIKey is KVBHBOOKJGWDPR-JXMROGBWSA-N. The full InChI is InChI=1S/C30H44O2/c1-3-5-6-9-25-12-14-26(15-13-25)10-7-8-11-27-16-18-28(19-17-27)24-32-30-22-20-29(21-23-30)31-4-2/h7,10,20-23,25-28H,3-6,9,12-19,24H2,1-2H3/b10-7+.
What are the key properties of 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene has a molecular weight of 436.68 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 18657474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).