[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate

C15H28O8 — CID 87586892

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
SMILESC=C(CCC(CO)(CO)CO)C(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C15H28O8/c1-12(2-3-14(6-16,7-17)8-18)13(22)23-5-4-15(9-19,10-20)11-21/h16-21H,1-11H2
InChIKeyCRMGIRRFUBFSOW-UHFFFAOYSA-N
MW336.38 g/mol
LogP-1.82
Rot. Bonds13

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate (PubChem CID 87586892) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
PubChem CID87586892
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
SMILESC=C(CCC(CO)(CO)CO)C(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C15H28O8/c1-12(2-3-14(6-16,7-17)8-18)13(22)23-5-4-15(9-19,10-20)11-21/h16-21H,1-11H2
InChIKeyCRMGIRRFUBFSOW-UHFFFAOYSA-N
XLogP-1.82
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.38
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate with MolForge

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Related Compounds

3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid
CID 175013282
1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
CID 175035735
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one
CID 174894992
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
CID 141487337
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate
CID 141002256
2-hydroxyethyl 6,10,14-trimethyl-2-methylidenepentadecanoate
CID 23286533
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
CID 87346311
hydroxymethyl 4-hydroxy-2-methylidenebutanoate
CID 22358531
pentyl 5-methyl-2-methylidenehexanoate
CID 175083218
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate (CID 87586892) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate is C=C(CCC(CO)(CO)CO)C(=O)OCCC(CO)(CO)CO.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate?
The InChIKey is CRMGIRRFUBFSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O8/c1-12(2-3-14(6-16,7-17)8-18)13(22)23-5-4-15(9-19,10-20)11-21/h16-21H,1-11H2.
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate has a molecular weight of 336.38 g/mol, XLogP of -1.82, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate is sourced from PubChem (CID 87586892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).