1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate

C30H56O4 — CID 91713389

IUPAC1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC1CCCCC1C
InChIInChI=1S/C30H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-33-29(31)24-19-20-25-30(32)34-28-23-18-17-22-27(28)2/h27-28H,3-26H2,1-2H3
InChIKeyMJXGEKRWJFFBBP-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.08
Rot. Bonds22

About 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate

1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate (PubChem CID 91713389) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
PubChem CID91713389
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC1CCCCC1C
InChIInChI=1S/C30H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-33-29(31)24-19-20-25-30(32)34-28-23-18-17-22-27(28)2/h27-28H,3-26H2,1-2H3
InChIKeyMJXGEKRWJFFBBP-UHFFFAOYSA-N
XLogP9.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.08
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

1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate?
The IUPAC name of 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate (CID 91713389) is 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate.
What is the SMILES notation for 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate?
The canonical SMILES for 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate is CCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC1CCCCC1C.
What is the InChIKey of 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate?
The InChIKey is MJXGEKRWJFFBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-33-29(31)24-19-20-25-30(32)34-28-23-18-17-22-27(28)2/h27-28H,3-26H2,1-2H3.
What are the key properties of 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate?
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate has a molecular weight of 480.77 g/mol, XLogP of 9.08, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate is sourced from PubChem (CID 91713389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).