2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H46O — CID 139837637

IUPAC2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCOc1ccc(C2CCC3CC(CCC4CCC(CC)CC4)CCC3C2)cc1
InChIInChI=1S/C29H46O/c1-3-19-30-29-17-15-25(16-18-29)27-14-13-26-20-24(11-12-28(26)21-27)10-9-23-7-5-22(4-2)6-8-23/h15-18,22-24,26-28H,3-14,19-21H2,1-2H3
InChIKeyXANXUVCMTPCRTP-UHFFFAOYSA-N
MW410.69 g/mol
LogP8.77
Rot. Bonds8

About 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837637) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139837637
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCOc1ccc(C2CCC3CC(CCC4CCC(CC)CC4)CCC3C2)cc1
InChIInChI=1S/C29H46O/c1-3-19-30-29-17-15-25(16-18-29)27-14-13-26-20-24(11-12-28(26)21-27)10-9-23-7-5-22(4-2)6-8-23/h15-18,22-24,26-28H,3-14,19-21H2,1-2H3
InChIKeyXANXUVCMTPCRTP-UHFFFAOYSA-N
XLogP8.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837637) is 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCOc1ccc(C2CCC3CC(CCC4CCC(CC)CC4)CCC3C2)cc1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XANXUVCMTPCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O/c1-3-19-30-29-17-15-25(16-18-29)27-14-13-26-20-24(11-12-28(26)21-27)10-9-23-7-5-22(4-2)6-8-23/h15-18,22-24,26-28H,3-14,19-21H2,1-2H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 410.69 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexyl)ethyl]-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).