4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate

C14H26O4 — CID 150144525

IUPAC4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate
SMILESCCCCC(CC(=O)OC)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-12(10-13(15)17-4)14(16)18-9-8-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyFDYWUSWZBHWBSF-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds9

About 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate

4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate (PubChem CID 150144525) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate
PubChem CID150144525
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate
SMILESCCCCC(CC(=O)OC)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-12(10-13(15)17-4)14(16)18-9-8-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyFDYWUSWZBHWBSF-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
dipropyl 2-heptylbutanedioate
CID 174805118
butyl 2-butylhexanoate;stannane
CID 172996715
octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate
CID 175295487
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
(2-methoxy-2-oxoethyl) 2-ethylhexanoate
CID 13468591
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
CID 89462973
diethyl 2-octylbutanedioate
CID 15054026
tetrakis(3-butoxycarbonylheptanoate);tin(4+)
CID 158382451
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate?
The IUPAC name of 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate (CID 150144525) is 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate?
The canonical SMILES for 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate is CCCCC(CC(=O)OC)C(=O)OCCC(C)C.
What is the InChIKey of 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate?
The InChIKey is FDYWUSWZBHWBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-6-7-12(10-13(15)17-4)14(16)18-9-8-11(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate?
4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate is sourced from PubChem (CID 150144525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).