dimethyl 4,9-dimethyldodecanedioate

C16H30O4 — CID 102494316

IUPACdimethyl 4,9-dimethyldodecanedioate
SMILESCOC(=O)CCC(C)CCCCC(C)CCC(=O)OC
InChIInChI=1S/C16H30O4/c1-13(9-11-15(17)19-3)7-5-6-8-14(2)10-12-16(18)20-4/h13-14H,5-12H2,1-4H3
InChIKeyRBBDUVRCXJLSDA-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds11

About dimethyl 4,9-dimethyldodecanedioate

dimethyl 4,9-dimethyldodecanedioate (PubChem CID 102494316) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dimethyl 4,9-dimethyldodecanedioate.

Molecular Properties

Compound Namedimethyl 4,9-dimethyldodecanedioate
PubChem CID102494316
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedimethyl 4,9-dimethyldodecanedioate
SMILESCOC(=O)CCC(C)CCCCC(C)CCC(=O)OC
InChIInChI=1S/C16H30O4/c1-13(9-11-15(17)19-3)7-5-6-8-14(2)10-12-16(18)20-4/h13-14H,5-12H2,1-4H3
InChIKeyRBBDUVRCXJLSDA-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phytanic Acid
CID 26840
Pristanic acid
CID 123929
2-Hexyldecanoic acid
CID 32912
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Ethyl cyclohexane propionate
CID 61466
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Diisononyl Adipate
CID 6427097
Ethyl cyclohexylacetate
CID 21595
Di-2-ethylhexyl sebacate
CID 31218
alpha-Hexyl-gamma-butyrolactone
CID 86736
Methyl 2-ethylhexanoate
CID 102491

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,9-dimethyldodecanedioate?
The IUPAC name of dimethyl 4,9-dimethyldodecanedioate (CID 102494316) is dimethyl 4,9-dimethyldodecanedioate.
What is the SMILES notation for dimethyl 4,9-dimethyldodecanedioate?
The canonical SMILES for dimethyl 4,9-dimethyldodecanedioate is COC(=O)CCC(C)CCCCC(C)CCC(=O)OC.
What is the InChIKey of dimethyl 4,9-dimethyldodecanedioate?
The InChIKey is RBBDUVRCXJLSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-13(9-11-15(17)19-3)7-5-6-8-14(2)10-12-16(18)20-4/h13-14H,5-12H2,1-4H3.
What are the key properties of dimethyl 4,9-dimethyldodecanedioate?
dimethyl 4,9-dimethyldodecanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,9-dimethyldodecanedioate is sourced from PubChem (CID 102494316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).