4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate

C34H62O4 — CID 162364376

IUPAC4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate
SMILESC/C(=C\COC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C34H62O4/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)24-25-37-32(35)22-23-33(36)38-31-20-18-30(19-21-31)34(6,7)8/h24,26-28,30-31H,9-23,25H2,1-8H3/b29-24+/t27-,28-,30?,31?/m1/s1
InChIKeySDHAUBVZKHYSNW-IRCREKEDSA-N
MW534.87 g/mol
LogP9.84
Rot. Bonds18

About 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate

4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate (PubChem CID 162364376) has the molecular formula C34H62O4 and a molecular weight of 534.87 g/mol. Its IUPAC name is 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate
PubChem CID162364376
Molecular FormulaC34H62O4
Molecular Weight534.87 g/mol
Exact Mass534.46
IUPAC Name4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate
SMILESC/C(=C\COC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C34H62O4/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)24-25-37-32(35)22-23-33(36)38-31-20-18-30(19-21-31)34(6,7)8/h24,26-28,30-31H,9-23,25H2,1-8H3/b29-24+/t27-,28-,30?,31?/m1/s1
InChIKeySDHAUBVZKHYSNW-IRCREKEDSA-N
XLogP9.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate with MolForge

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Related Compounds

bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825
CID 160640482
CID 160640482
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate?
The IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate (CID 162364376) is 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate.
What is the SMILES notation for 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate?
The canonical SMILES for 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate is C/C(=C\COC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate?
The InChIKey is SDHAUBVZKHYSNW-IRCREKEDSA-N. The full InChI is InChI=1S/C34H62O4/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)24-25-37-32(35)22-23-33(36)38-31-20-18-30(19-21-31)34(6,7)8/h24,26-28,30-31H,9-23,25H2,1-8H3/b29-24+/t27-,28-,30?,31?/m1/s1.
What are the key properties of 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate?
4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate has a molecular weight of 534.87 g/mol, XLogP of 9.84, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylcyclohexyl) 1-O-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] butanedioate is sourced from PubChem (CID 162364376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).