1-O-heptyl 3-O-methyl 2-methylpropanedioate

C12H22O4 — CID 57077304

IUPAC1-O-heptyl 3-O-methyl 2-methylpropanedioate
SMILESCCCCCCCOC(=O)C(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-8-9-16-12(14)10(2)11(13)15-3/h10H,4-9H2,1-3H3
InChIKeyXBVFFIQJGSVJEO-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About 1-O-heptyl 3-O-methyl 2-methylpropanedioate

1-O-heptyl 3-O-methyl 2-methylpropanedioate (PubChem CID 57077304) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-O-heptyl 3-O-methyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-methyl 2-methylpropanedioate
PubChem CID57077304
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-O-heptyl 3-O-methyl 2-methylpropanedioate
SMILESCCCCCCCOC(=O)C(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-8-9-16-12(14)10(2)11(13)15-3/h10H,4-9H2,1-3H3
InChIKeyXBVFFIQJGSVJEO-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
heptyl 2-methyl-3-oxobutanoate
CID 176903126
azane;methyl tetradecyl carbonate
CID 118914581
octadecyl 3-chloro-2-methyl-3-oxopropanoate
CID 88619746
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptyl 2-aminopropanoate
CID 14657662
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
methyl 2-methyl-3-oxododecanoate
CID 86063741
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
CID 170431173

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-methyl 2-methylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-methyl 2-methylpropanedioate (CID 57077304) is 1-O-heptyl 3-O-methyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-methyl 2-methylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-methyl 2-methylpropanedioate is CCCCCCCOC(=O)C(C)C(=O)OC.
What is the InChIKey of 1-O-heptyl 3-O-methyl 2-methylpropanedioate?
The InChIKey is XBVFFIQJGSVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-6-7-8-9-16-12(14)10(2)11(13)15-3/h10H,4-9H2,1-3H3.
What are the key properties of 1-O-heptyl 3-O-methyl 2-methylpropanedioate?
1-O-heptyl 3-O-methyl 2-methylpropanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-methyl 2-methylpropanedioate is sourced from PubChem (CID 57077304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).