dimethyl 4-nonylheptanedioate

C18H34O4 — CID 168749478

IUPACdimethyl 4-nonylheptanedioate
SMILESCCCCCCCCCC(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-16(12-14-17(19)21-2)13-15-18(20)22-3/h16H,4-15H2,1-3H3
InChIKeyNPRBNDUYVFXGMI-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About dimethyl 4-nonylheptanedioate

dimethyl 4-nonylheptanedioate (PubChem CID 168749478) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dimethyl 4-nonylheptanedioate.

Molecular Properties

Compound Namedimethyl 4-nonylheptanedioate
PubChem CID168749478
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedimethyl 4-nonylheptanedioate
SMILESCCCCCCCCCC(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-16(12-14-17(19)21-2)13-15-18(20)22-3/h16H,4-15H2,1-3H3
InChIKeyNPRBNDUYVFXGMI-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
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

methyl 4-pentylnonanoate
CID 177137762
methyl 18-propylhenicosanoate
CID 546011
methyl 4-hydroxyoctadecanoate
CID 559005
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 9,11-bis(hydroxymethyl)octadecanoate
CID 58131062
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl 3-ethyldecanoate
CID 154021576

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-nonylheptanedioate?
The IUPAC name of dimethyl 4-nonylheptanedioate (CID 168749478) is dimethyl 4-nonylheptanedioate.
What is the SMILES notation for dimethyl 4-nonylheptanedioate?
The canonical SMILES for dimethyl 4-nonylheptanedioate is CCCCCCCCCC(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of dimethyl 4-nonylheptanedioate?
The InChIKey is NPRBNDUYVFXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-16(12-14-17(19)21-2)13-15-18(20)22-3/h16H,4-15H2,1-3H3.
What are the key properties of dimethyl 4-nonylheptanedioate?
dimethyl 4-nonylheptanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-nonylheptanedioate is sourced from PubChem (CID 168749478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).