1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate

C20H38O4 — CID 91706101

IUPAC1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)CCCC(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-7-10-18(16(4)5)24-20(22)14-9-13-19(21)23-17(6)12-8-11-15(2)3/h15-18H,7-14H2,1-6H3
InChIKeyYKXUNNKQTPBREP-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.28
Rot. Bonds13

About 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91706101) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91706101
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OC(C)CCCC(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-7-10-18(16(4)5)24-20(22)14-9-13-19(21)23-17(6)12-8-11-15(2)3/h15-18H,7-14H2,1-6H3
InChIKeyYKXUNNKQTPBREP-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methylheptan-2-yl 5-propoxypentanoate
CID 134561735
dioctan-2-yl pentanedioate
CID 71404705
6-methylheptan-2-yl 4-ethoxybutanoate
CID 134561656
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
CID 91707800
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91706101) is 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OC(C)CCCC(C)C)C(C)C.
What is the InChIKey of 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is YKXUNNKQTPBREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-10-18(16(4)5)24-20(22)14-9-13-19(21)23-17(6)12-8-11-15(2)3/h15-18H,7-14H2,1-6H3.
What are the key properties of 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91706101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).