6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol

C35H50O — CID 142283071

IUPAC6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol
SMILESC=C(C)CC(CO)CCCCc1ccc(CCC2=CC3C=CC(CCCCC)=CC3C=C2)c(CC)c1
InChIInChI=1S/C35H50O/c1-5-7-8-11-29-16-20-35-25-30(17-21-34(35)24-29)15-19-33-18-14-28(23-32(33)6-2)12-9-10-13-31(26-36)22-27(3)4/h14,16-18,20-21,23-25,31,34-36H,3,5-13,15,19,22,26H2,1-2,4H3
InChIKeyAKLGACWBRMXPDX-UHFFFAOYSA-N
MW486.78 g/mol
LogP9.27
Rot. Bonds16

About 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol

6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol (PubChem CID 142283071) has the molecular formula C35H50O and a molecular weight of 486.78 g/mol. Its IUPAC name is 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol.

Molecular Properties

Compound Name6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol
PubChem CID142283071
Molecular FormulaC35H50O
Molecular Weight486.78 g/mol
Exact Mass486.39
IUPAC Name6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol
SMILESC=C(C)CC(CO)CCCCc1ccc(CCC2=CC3C=CC(CCCCC)=CC3C=C2)c(CC)c1
InChIInChI=1S/C35H50O/c1-5-7-8-11-29-16-20-35-25-30(17-21-34(35)24-29)15-19-33-18-14-28(23-32(33)6-2)12-9-10-13-31(26-36)22-27(3)4/h14,16-18,20-21,23-25,31,34-36H,3,5-13,15,19,22,26H2,1-2,4H3
InChIKeyAKLGACWBRMXPDX-UHFFFAOYSA-N
XLogP9.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244778
[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(hydroxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 142282053
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
CID 170419624
[2-(2-methylprop-2-enoyloxymethyl)-6-[4-[2-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)ethyl]phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245268
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
2-butyl-5-pentadecylphenol
CID 175271686
4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
CID 88742598
2-ethyl-5-nonylphenol
CID 54394722
2-ethyl-4-heptylphenol
CID 58289223
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol?
The IUPAC name of 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol (CID 142283071) is 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol.
What is the SMILES notation for 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol?
The canonical SMILES for 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol is C=C(C)CC(CO)CCCCc1ccc(CCC2=CC3C=CC(CCCCC)=CC3C=C2)c(CC)c1.
What is the InChIKey of 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol?
The InChIKey is AKLGACWBRMXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O/c1-5-7-8-11-29-16-20-35-25-30(17-21-34(35)24-29)15-19-33-18-14-28(23-32(33)6-2)12-9-10-13-31(26-36)22-27(3)4/h14,16-18,20-21,23-25,31,34-36H,3,5-13,15,19,22,26H2,1-2,4H3.
What are the key properties of 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol?
6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol has a molecular weight of 486.78 g/mol, XLogP of 9.27, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-4-[2-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)ethyl]phenyl]-2-(2-methylprop-2-enyl)hexan-1-ol is sourced from PubChem (CID 142283071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).