3,4-bis(6-methylheptan-3-yl)phthalate

C24H36O4-2 — CID 71436144

IUPAC3,4-bis(6-methylheptan-3-yl)phthalate
SMILESCCC(CCC(C)C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)CCC(C)C
InChIInChI=1S/C24H38O4/c1-7-17(11-9-15(3)4)19-13-14-20(23(25)26)22(24(27)28)21(19)18(8-2)12-10-16(5)6/h13-18H,7-12H2,1-6H3,(H,25,26)(H,27,28)/p-2
InChIKeyMJNDWTTWEXHCCG-UHFFFAOYSA-L
MW388.55 g/mol
LogP4.27
Rot. Bonds12

About 3,4-bis(6-methylheptan-3-yl)phthalate

3,4-bis(6-methylheptan-3-yl)phthalate (PubChem CID 71436144) has the molecular formula C24H36O4-2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3,4-bis(6-methylheptan-3-yl)phthalate.

Molecular Properties

Compound Name3,4-bis(6-methylheptan-3-yl)phthalate
PubChem CID71436144
Molecular FormulaC24H36O4-2
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name3,4-bis(6-methylheptan-3-yl)phthalate
SMILESCCC(CCC(C)C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)CCC(C)C
InChIInChI=1S/C24H38O4/c1-7-17(11-9-15(3)4)19-13-14-20(23(25)26)22(24(27)28)21(19)18(8-2)12-10-16(5)6/h13-18H,7-12H2,1-6H3,(H,25,26)(H,27,28)/p-2
InChIKeyMJNDWTTWEXHCCG-UHFFFAOYSA-L
XLogP4.27
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate
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3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate
CID 21424488
3,4-bis(2-methylpropyl)phthalate
CID 22174396
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
3-(5-methylhexyl)phthalate
CID 57355873
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
disodium;3,4-diethylphthalate
CID 140970189
sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate
CID 159643835
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
CID 171478300
3,4-di(decan-4-yl)phthalic acid
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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(6-methylheptan-3-yl)phthalate?
The IUPAC name of 3,4-bis(6-methylheptan-3-yl)phthalate (CID 71436144) is 3,4-bis(6-methylheptan-3-yl)phthalate.
What is the SMILES notation for 3,4-bis(6-methylheptan-3-yl)phthalate?
The canonical SMILES for 3,4-bis(6-methylheptan-3-yl)phthalate is CCC(CCC(C)C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)CCC(C)C.
What is the InChIKey of 3,4-bis(6-methylheptan-3-yl)phthalate?
The InChIKey is MJNDWTTWEXHCCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H38O4/c1-7-17(11-9-15(3)4)19-13-14-20(23(25)26)22(24(27)28)21(19)18(8-2)12-10-16(5)6/h13-18H,7-12H2,1-6H3,(H,25,26)(H,27,28)/p-2.
What are the key properties of 3,4-bis(6-methylheptan-3-yl)phthalate?
3,4-bis(6-methylheptan-3-yl)phthalate has a molecular weight of 388.55 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(6-methylheptan-3-yl)phthalate is sourced from PubChem (CID 71436144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).