6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol

C18H38O7 — CID 160539409

IUPAC6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol
SMILESCC(CCO)CCOC(=O)OCCCCCCO.COCCCCO
InChIInChI=1S/C13H26O5.C5H12O2/c1-12(6-9-15)7-11-18-13(16)17-10-5-3-2-4-8-14;1-7-5-3-2-4-6/h12,14-15H,2-11H2,1H3;6H,2-5H2,1H3
InChIKeyQWOVIXPRLXSBSA-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.51
Rot. Bonds15

About 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol

6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol (PubChem CID 160539409) has the molecular formula C18H38O7 and a molecular weight of 366.50 g/mol. Its IUPAC name is 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol.

Molecular Properties

Compound Name6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol
PubChem CID160539409
Molecular FormulaC18H38O7
Molecular Weight366.50 g/mol
Exact Mass366.26
IUPAC Name6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol
SMILESCC(CCO)CCOC(=O)OCCCCCCO.COCCCCO
InChIInChI=1S/C13H26O5.C5H12O2/c1-12(6-9-15)7-11-18-13(16)17-10-5-3-2-4-8-14;1-7-5-3-2-4-6/h12,14-15H,2-11H2,1H3;6H,2-5H2,1H3
InChIKeyQWOVIXPRLXSBSA-UHFFFAOYSA-N
XLogP2.51
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
5-(2-methoxyethoxycarbonyloxy)pentyl 2-methoxyethyl carbonate
CID 91693764
bis(5-hydroxy-3-methylpentyl) decanedioate
CID 175401307
butane-1,3-diol;4-methoxybutan-1-ol
CID 87928957
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
CID 171600611
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
bis(8-methylnonyl) carbonate
CID 23302119
6-methoxyhexyl 2-methylpropanoate
CID 135199835
bis(3-methylhexyl) carbonate
CID 19017004

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol?
The IUPAC name of 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol (CID 160539409) is 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol.
What is the SMILES notation for 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol?
The canonical SMILES for 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol is CC(CCO)CCOC(=O)OCCCCCCO.COCCCCO.
What is the InChIKey of 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol?
The InChIKey is QWOVIXPRLXSBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5.C5H12O2/c1-12(6-9-15)7-11-18-13(16)17-10-5-3-2-4-8-14;1-7-5-3-2-4-6/h12,14-15H,2-11H2,1H3;6H,2-5H2,1H3.
What are the key properties of 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol?
6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol has a molecular weight of 366.50 g/mol, XLogP of 2.51, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol is sourced from PubChem (CID 160539409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).