10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate

C55H102O6 — CID 123310377

IUPAC10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate
SMILESCCCCC(CCCC)CC(=O)OCCCCCCCCCCC1(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OCC(CCCCC2=CCCCC2)O1
InChIInChI=1S/C55H102O6/c1-5-9-34-50(35-10-6-2)46-53(56)58-44-32-23-19-15-13-17-21-30-42-55(60-48-52(61-55)41-29-28-40-49-38-26-25-27-39-49)43-31-22-18-14-16-20-24-33-45-59-54(57)47-51(36-11-7-3)37-12-8-4/h38,50-52H,5-37,39-48H2,1-4H3
InChIKeyDRHOSVOOFLUVSG-UHFFFAOYSA-N
MW859.41 g/mol
LogP17.04
Rot. Bonds43

About 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate

10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate (PubChem CID 123310377) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate.

Molecular Properties

Compound Name10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate
PubChem CID123310377
Molecular FormulaC55H102O6
Molecular Weight859.41 g/mol
Exact Mass858.77
IUPAC Name10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate
SMILESCCCCC(CCCC)CC(=O)OCCCCCCCCCCC1(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OCC(CCCCC2=CCCCC2)O1
InChIInChI=1S/C55H102O6/c1-5-9-34-50(35-10-6-2)46-53(56)58-44-32-23-19-15-13-17-21-30-42-55(60-48-52(61-55)41-29-28-40-49-38-26-25-27-39-49)43-31-22-18-14-16-20-24-33-45-59-54(57)47-51(36-11-7-3)37-12-8-4/h38,50-52H,5-37,39-48H2,1-4H3
InChIKeyDRHOSVOOFLUVSG-UHFFFAOYSA-N
XLogP17.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9,12-Octadecadienoic acid (9Z,12Z)-, 12-(2-ethylhexyl)oxy-1-hexyl-12-oxododecyl ester
CID 53427349
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
Ethyl triolein
CID 129725022
Geranylcitronellyl dodecanoate
CID 129775550
Geranylcitronellyl tetradecanoate
CID 129775563
Tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
CID 134954880
Ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
CID 135043718
9-Octadecenoic acid (9Z)-, 1,1'-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester
CID 6435041
9,12,15-Octadecatrienoic acid, 2,2-dimethyl-1,3-dioxolan-4-ylmethyl ester, (Z,Z,Z)-
CID 5364049
[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 10885838

Frequently Asked Questions

What is the IUPAC name of 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate?
The IUPAC name of 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate (CID 123310377) is 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate.
What is the SMILES notation for 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate?
The canonical SMILES for 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate is CCCCC(CCCC)CC(=O)OCCCCCCCCCCC1(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OCC(CCCCC2=CCCCC2)O1.
What is the InChIKey of 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate?
The InChIKey is DRHOSVOOFLUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H102O6/c1-5-9-34-50(35-10-6-2)46-53(56)58-44-32-23-19-15-13-17-21-30-42-55(60-48-52(61-55)41-29-28-40-49-38-26-25-27-39-49)43-31-22-18-14-16-20-24-33-45-59-54(57)47-51(36-11-7-3)37-12-8-4/h38,50-52H,5-37,39-48H2,1-4H3.
What are the key properties of 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate?
10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate has a molecular weight of 859.41 g/mol, XLogP of 17.04, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[10-(3-butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate is sourced from PubChem (CID 123310377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).