1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene

C30H38O — CID 19984026

IUPAC1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCCCCc1ccc(C2CC=C(C#Cc3ccc(OCCCC)cc3)CC2)cc1
InChIInChI=1S/C30H38O/c1-3-5-7-8-9-25-12-18-28(19-13-25)29-20-14-26(15-21-29)10-11-27-16-22-30(23-17-27)31-24-6-4-2/h12-14,16-19,22-23,29H,3-9,15,20-21,24H2,1-2H3
InChIKeyXUNXVNWHAOEXHX-UHFFFAOYSA-N
MW414.63 g/mol
LogP8.23
Rot. Bonds10

About 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene

1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene (PubChem CID 19984026) has the molecular formula C30H38O and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
PubChem CID19984026
Molecular FormulaC30H38O
Molecular Weight414.63 g/mol
Exact Mass414.29
IUPAC Name1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCCCCc1ccc(C2CC=C(C#Cc3ccc(OCCCC)cc3)CC2)cc1
InChIInChI=1S/C30H38O/c1-3-5-7-8-9-25-12-18-28(19-13-25)29-20-14-26(15-21-29)10-11-27-16-22-30(23-17-27)31-24-6-4-2/h12-14,16-19,22-23,29H,3-9,15,20-21,24H2,1-2H3
InChIKeyXUNXVNWHAOEXHX-UHFFFAOYSA-N
XLogP8.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohex-3-en-1-yl]benzene
CID 19983948
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-hexoxy-4-pentylbenzene
CID 54277450
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene (CID 19984026) is 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene is CCCCCCc1ccc(C2CC=C(C#Cc3ccc(OCCCC)cc3)CC2)cc1.
What is the InChIKey of 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene?
The InChIKey is XUNXVNWHAOEXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O/c1-3-5-7-8-9-25-12-18-28(19-13-25)29-20-14-26(15-21-29)10-11-27-16-22-30(23-17-27)31-24-6-4-2/h12-14,16-19,22-23,29H,3-9,15,20-21,24H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene?
1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene has a molecular weight of 414.63 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene is sourced from PubChem (CID 19984026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).