1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol

C35H62O4 — CID 123473451

IUPAC1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol
SMILESCCC(C)(C)CC(C1CCC(C(O)OC(C)OCCOC2C=CC(C3CCCCC3)CC2)=C(C)C1)C(C)(C)C
InChIInChI=1S/C35H62O4/c1-9-35(7,8)24-32(34(4,5)6)29-17-20-31(25(2)23-29)33(36)39-26(3)37-21-22-38-30-18-15-28(16-19-30)27-13-11-10-12-14-27/h15,18,26-30,32-33,36H,9-14,16-17,19-24H2,1-8H3
InChIKeyJKQDQRDMPMTMSB-UHFFFAOYSA-N
MW546.88 g/mol
LogP9.22
Rot. Bonds13

About 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol

1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol (PubChem CID 123473451) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol.

Molecular Properties

Compound Name1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol
PubChem CID123473451
Molecular FormulaC35H62O4
Molecular Weight546.88 g/mol
Exact Mass546.46
IUPAC Name1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol
SMILESCCC(C)(C)CC(C1CCC(C(O)OC(C)OCCOC2C=CC(C3CCCCC3)CC2)=C(C)C1)C(C)(C)C
InChIInChI=1S/C35H62O4/c1-9-35(7,8)24-32(34(4,5)6)29-17-20-31(25(2)23-29)33(36)39-26(3)37-21-22-38-30-18-15-28(16-19-30)27-13-11-10-12-14-27/h15,18,26-30,32-33,36H,9-14,16-17,19-24H2,1-8H3
InChIKeyJKQDQRDMPMTMSB-UHFFFAOYSA-N
XLogP9.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol?
The IUPAC name of 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol (CID 123473451) is 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol.
What is the SMILES notation for 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol?
The canonical SMILES for 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol is CCC(C)(C)CC(C1CCC(C(O)OC(C)OCCOC2C=CC(C3CCCCC3)CC2)=C(C)C1)C(C)(C)C.
What is the InChIKey of 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol?
The InChIKey is JKQDQRDMPMTMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O4/c1-9-35(7,8)24-32(34(4,5)6)29-17-20-31(25(2)23-29)33(36)39-26(3)37-21-22-38-30-18-15-28(16-19-30)27-13-11-10-12-14-27/h15,18,26-30,32-33,36H,9-14,16-17,19-24H2,1-8H3.
What are the key properties of 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol?
1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol has a molecular weight of 546.88 g/mol, XLogP of 9.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol is sourced from PubChem (CID 123473451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).