2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol

C27H56O7 — CID 88505396

IUPAC2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol
SMILESCC(C)CCCCCCCCCCCCCC(C(=O)O)C(CO)OCCO.CCC(O)C(C)O
InChIInChI=1S/C22H44O5.C5H12O2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(22(25)26)21(18-24)27-17-16-23;1-3-5(7)4(2)6/h19-21,23-24H,3-18H2,1-2H3,(H,25,26);4-7H,3H2,1-2H3
InChIKeyVHPFOMAVQPXZMX-UHFFFAOYSA-N
MW492.74 g/mol
LogP4.92
Rot. Bonds22

About 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol

2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol (PubChem CID 88505396) has the molecular formula C27H56O7 and a molecular weight of 492.74 g/mol. Its IUPAC name is 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol.

Molecular Properties

Compound Name2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol
PubChem CID88505396
Molecular FormulaC27H56O7
Molecular Weight492.74 g/mol
Exact Mass492.40
IUPAC Name2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol
SMILESCC(C)CCCCCCCCCCCCCC(C(=O)O)C(CO)OCCO.CCC(O)C(C)O
InChIInChI=1S/C22H44O5.C5H12O2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(22(25)26)21(18-24)27-17-16-23;1-3-5(7)4(2)6/h19-21,23-24H,3-18H2,1-2H3,(H,25,26);4-7H,3H2,1-2H3
InChIKeyVHPFOMAVQPXZMX-UHFFFAOYSA-N
XLogP4.92
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.74
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2,4-dihydroxy-3-(2-hydroxyethoxy)butanoic acid
CID 21325453
(2R,3R)-12-methyl-4-(8-methylnonoxy)tridecane-1,2,3-triol
CID 91120456
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-(3,7-dimethyloctan-4-yloxy)ethanol
CID 142712484
2-butan-2-ylpentadecanoic acid
CID 87442316
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
2,3-dihydroxy-12-methyltridecanoic acid
CID 86009261
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
12-hydroxy-2-(2-hydroxyethoxy)octadecanoic acid
CID 175760770
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol?
The IUPAC name of 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol (CID 88505396) is 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol.
What is the SMILES notation for 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol?
The canonical SMILES for 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol is CC(C)CCCCCCCCCCCCCC(C(=O)O)C(CO)OCCO.CCC(O)C(C)O.
What is the InChIKey of 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol?
The InChIKey is VHPFOMAVQPXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5.C5H12O2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(22(25)26)21(18-24)27-17-16-23;1-3-5(7)4(2)6/h19-21,23-24H,3-18H2,1-2H3,(H,25,26);4-7H,3H2,1-2H3.
What are the key properties of 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol?
2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol has a molecular weight of 492.74 g/mol, XLogP of 4.92, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]-16-methylheptadecanoic acid;pentane-2,3-diol is sourced from PubChem (CID 88505396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).