1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate

C18H34O5 — CID 91702400

IUPAC1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCC(C)CCOC
InChIInChI=1S/C18H34O5/c1-4-5-6-9-13-22-17(19)10-7-8-11-18(20)23-15-16(2)12-14-21-3/h16H,4-15H2,1-3H3
InChIKeyNNFPBDQSPWITPK-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.89
Rot. Bonds15

About 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate

1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate (PubChem CID 91702400) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate.

Molecular Properties

Compound Name1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
PubChem CID91702400
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCC(C)CCOC
InChIInChI=1S/C18H34O5/c1-4-5-6-9-13-22-17(19)10-7-8-11-18(20)23-15-16(2)12-14-21-3/h16H,4-15H2,1-3H3
InChIKeyNNFPBDQSPWITPK-UHFFFAOYSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
2-methylundecyl undecanoate
CID 71429255
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
heptyl 6-methoxyhexanoate
CID 134561585
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
1-methoxypropan-2-ol;octyl hexadecanoate
CID 88643286
hexadecyl 12-methyltetradecanoate
CID 134812024

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate?
The IUPAC name of 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate (CID 91702400) is 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate.
What is the SMILES notation for 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate?
The canonical SMILES for 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate is CCCCCCOC(=O)CCCCC(=O)OCC(C)CCOC.
What is the InChIKey of 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate?
The InChIKey is NNFPBDQSPWITPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-4-5-6-9-13-22-17(19)10-7-8-11-18(20)23-15-16(2)12-14-21-3/h16H,4-15H2,1-3H3.
What are the key properties of 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate?
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate has a molecular weight of 330.47 g/mol, XLogP of 3.89, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate is sourced from PubChem (CID 91702400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).