bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate

C45H74O3 — CID 141011315

IUPACbis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
SMILESCCCCCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(C)(C)CCCCC)cc2C(C)(C)CCCCC)c(C(C)(C)CCCCC)c1
InChIInChI=1S/C45H74O3/c1-13-17-21-29-42(5,6)35-25-27-39(37(33-35)44(9,10)31-23-19-15-3)47-41(46)48-40-28-26-36(43(7,8)30-22-18-14-2)34-38(40)45(11,12)32-24-20-16-4/h25-28,33-34H,13-24,29-32H2,1-12H3
InChIKeyGKBXFGWVYJVNON-UHFFFAOYSA-N
MW663.08 g/mol
LogP14.70
Rot. Bonds22

About bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate

bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate (PubChem CID 141011315) has the molecular formula C45H74O3 and a molecular weight of 663.08 g/mol. Its IUPAC name is bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Namebis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
PubChem CID141011315
Molecular FormulaC45H74O3
Molecular Weight663.08 g/mol
Exact Mass662.56
IUPAC Namebis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
SMILESCCCCCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(C)(C)CCCCC)cc2C(C)(C)CCCCC)c(C(C)(C)CCCCC)c1
InChIInChI=1S/C45H74O3/c1-13-17-21-29-42(5,6)35-25-27-39(37(33-35)44(9,10)31-23-19-15-3)47-41(46)48-40-28-26-36(43(7,8)30-22-18-14-2)34-38(40)45(11,12)32-24-20-16-4/h25-28,33-34H,13-24,29-32H2,1-12H3
InChIKeyGKBXFGWVYJVNON-UHFFFAOYSA-N
XLogP14.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.08
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
4-(2-methylnonan-2-yl)benzamide
CID 154959584
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate
CID 59544142
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
bis[2,4,6-tris(2-methylheptan-2-yl)phenyl]silyloxy-bis[2,4,6-tris(2-methylheptan-2-yl)phenyl]silane
CID 123703052
2-[2,4-bis(2-methylheptan-2-yl)phenoxy]-N-(5-ethyl-3-hydroxy-2-pyridinyl)octanamide
CID 23129318
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984

Frequently Asked Questions

What is the IUPAC name of bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate?
The IUPAC name of bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate (CID 141011315) is bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate.
What is the SMILES notation for bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate?
The canonical SMILES for bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate is CCCCCC(C)(C)c1ccc(OC(=O)Oc2ccc(C(C)(C)CCCCC)cc2C(C)(C)CCCCC)c(C(C)(C)CCCCC)c1.
What is the InChIKey of bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate?
The InChIKey is GKBXFGWVYJVNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74O3/c1-13-17-21-29-42(5,6)35-25-27-39(37(33-35)44(9,10)31-23-19-15-3)47-41(46)48-40-28-26-36(43(7,8)30-22-18-14-2)34-38(40)45(11,12)32-24-20-16-4/h25-28,33-34H,13-24,29-32H2,1-12H3.
What are the key properties of bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate?
bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate has a molecular weight of 663.08 g/mol, XLogP of 14.70, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate is sourced from PubChem (CID 141011315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).