8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate

C21H38O6 — CID 59015366

IUPAC8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate
SMILESO=C(OCCCCCCCCC1CCC(O)C(O)C1)C1CCC(O)C(O)C1
InChIInChI=1S/C21H38O6/c22-17-10-8-15(13-19(17)24)7-5-3-1-2-4-6-12-27-21(26)16-9-11-18(23)20(25)14-16/h15-20,22-25H,1-14H2
InChIKeyMDNVDNMQFWEFGJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP2.30
Rot. Bonds10

About 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate

8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate (PubChem CID 59015366) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate
PubChem CID59015366
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate
SMILESO=C(OCCCCCCCCC1CCC(O)C(O)C1)C1CCC(O)C(O)C1
InChIInChI=1S/C21H38O6/c22-17-10-8-15(13-19(17)24)7-5-3-1-2-4-6-12-27-21(26)16-9-11-18(23)20(25)14-16/h15-20,22-25H,1-14H2
InChIKeyMDNVDNMQFWEFGJ-UHFFFAOYSA-N
XLogP2.30
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
octyl 2,4-dioctylcyclohexane-1-carboxylate
CID 90092669
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
cis-pentyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323832
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984693
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 71014506

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate (CID 59015366) is 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate is O=C(OCCCCCCCCC1CCC(O)C(O)C1)C1CCC(O)C(O)C1.
What is the InChIKey of 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate?
The InChIKey is MDNVDNMQFWEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c22-17-10-8-15(13-19(17)24)7-5-3-1-2-4-6-12-27-21(26)16-9-11-18(23)20(25)14-16/h15-20,22-25H,1-14H2.
What are the key properties of 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate?
8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 59015366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).