2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol

C27H44O2 — CID 145411363

IUPAC2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol
SMILESCCCCCC1CCC(CCC2CCc3cc(C(CO)CCO)ccc3C2)CC1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-13-25-19-26(15-14-24(25)18-23)27(20-29)16-17-28/h14-15,19,21-23,27-29H,2-13,16-18,20H2,1H3
InChIKeyCLPRGUMIHABZPG-UHFFFAOYSA-N
MW400.65 g/mol
LogP6.42
Rot. Bonds11

About 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol

2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol (PubChem CID 145411363) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol.

Molecular Properties

Compound Name2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol
PubChem CID145411363
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol
SMILESCCCCCC1CCC(CCC2CCc3cc(C(CO)CCO)ccc3C2)CC1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-13-25-19-26(15-14-24(25)18-23)27(20-29)16-17-28/h14-15,19,21-23,27-29H,2-13,16-18,20H2,1H3
InChIKeyCLPRGUMIHABZPG-UHFFFAOYSA-N
XLogP6.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139877548
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411675
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
(5S)-6-amino-5-[(6S)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467951
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
(5R)-6-amino-5-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 155097114
(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467941
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol?
The IUPAC name of 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol (CID 145411363) is 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol.
What is the SMILES notation for 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol?
The canonical SMILES for 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol is CCCCCC1CCC(CCC2CCc3cc(C(CO)CCO)ccc3C2)CC1.
What is the InChIKey of 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol?
The InChIKey is CLPRGUMIHABZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-13-25-19-26(15-14-24(25)18-23)27(20-29)16-17-28/h14-15,19,21-23,27-29H,2-13,16-18,20H2,1H3.
What are the key properties of 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol?
2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol has a molecular weight of 400.65 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]butane-1,4-diol is sourced from PubChem (CID 145411363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).