1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol

C30H46O — CID 54137492

IUPAC1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol
SMILESCCCC1CCC(c2ccc(C#CC(O)CC3(C(C)CCC)CCCCC3)cc2)CC1
InChIInChI=1S/C30H46O/c1-4-9-24(3)30(21-7-6-8-22-30)23-29(31)20-15-26-13-18-28(19-14-26)27-16-11-25(10-5-2)12-17-27/h13-14,18-19,24-25,27,29,31H,4-12,16-17,21-23H2,1-3H3
InChIKeyNYSYVDGVCBMHKB-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.25
Rot. Bonds8

About 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol

1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol (PubChem CID 54137492) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol
PubChem CID54137492
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol
SMILESCCCC1CCC(c2ccc(C#CC(O)CC3(C(C)CCC)CCCCC3)cc2)CC1
InChIInChI=1S/C30H46O/c1-4-9-24(3)30(21-7-6-8-22-30)23-29(31)20-15-26-13-18-28(19-14-26)27-16-11-25(10-5-2)12-17-27/h13-14,18-19,24-25,27,29,31H,4-12,16-17,21-23H2,1-3H3
InChIKeyNYSYVDGVCBMHKB-UHFFFAOYSA-N
XLogP8.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 92013
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CID 44452649
CID 44452649
CID 44452650
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CID 44452712
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CID 64884
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CID 44452397
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CID 44452424
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CID 44452507
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CID 44452561
CID 44452561

Frequently Asked Questions

What is the IUPAC name of 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol?
The IUPAC name of 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol (CID 54137492) is 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol?
The canonical SMILES for 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol is CCCC1CCC(c2ccc(C#CC(O)CC3(C(C)CCC)CCCCC3)cc2)CC1.
What is the InChIKey of 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol?
The InChIKey is NYSYVDGVCBMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-4-9-24(3)30(21-7-6-8-22-30)23-29(31)20-15-26-13-18-28(19-14-26)27-16-11-25(10-5-2)12-17-27/h13-14,18-19,24-25,27,29,31H,4-12,16-17,21-23H2,1-3H3.
What are the key properties of 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol?
1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol has a molecular weight of 422.70 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-2-ylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 54137492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).