benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

C44H60O8 — CID 173290338

IUPACbenzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCCC(C)=CCC/C(C)=C/CO.CCO.O=C(OC1CCCCC1)c1ccccc1O.O=C(OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C15H26O.C14H12O3.C13H16O3.C2H6O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;1-2-3/h7,9,11,16H,5-6,8,10,12H2,1-4H3;1-9,15H,10H2;4-5,8-10,14H,1-3,6-7H2;3H,2H2,1H3/b14-9?,15-11+;;;
InChIKeyXXZRRDKYNGYRDD-AZUMSDMKSA-N
MW716.96 g/mol
LogP10.03
Rot. Bonds12

About benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (PubChem CID 173290338) has the molecular formula C44H60O8 and a molecular weight of 716.96 g/mol. Its IUPAC name is benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Namebenzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
PubChem CID173290338
Molecular FormulaC44H60O8
Molecular Weight716.96 g/mol
Exact Mass716.43
IUPAC Namebenzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCCC(C)=CCC/C(C)=C/CO.CCO.O=C(OC1CCCCC1)c1ccccc1O.O=C(OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C15H26O.C14H12O3.C13H16O3.C2H6O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;1-2-3/h7,9,11,16H,5-6,8,10,12H2,1-4H3;1-9,15H,10H2;4-5,8-10,14H,1-3,6-7H2;3H,2H2,1H3/b14-9?,15-11+;;;
InChIKeyXXZRRDKYNGYRDD-AZUMSDMKSA-N
XLogP10.03
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The IUPAC name of benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (CID 173290338) is benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol is CC(C)=CCCC(C)=CCC/C(C)=C/CO.CCO.O=C(OC1CCCCC1)c1ccccc1O.O=C(OCc1ccccc1)c1ccccc1O.
What is the InChIKey of benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
The InChIKey is XXZRRDKYNGYRDD-AZUMSDMKSA-N. The full InChI is InChI=1S/C15H26O.C14H12O3.C13H16O3.C2H6O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11;14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;1-2-3/h7,9,11,16H,5-6,8,10,12H2,1-4H3;1-9,15H,10H2;4-5,8-10,14H,1-3,6-7H2;3H,2H2,1H3/b14-9?,15-11+;;;.
What are the key properties of benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol?
benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol has a molecular weight of 716.96 g/mol, XLogP of 10.03, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 173290338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).