2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid

C18H38O7 — CID 87402381

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
SMILESCCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyBHWBBAYOMXQXQH-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.66
Rot. Bonds12

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid (PubChem CID 87402381) has the molecular formula C18H38O7 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
PubChem CID87402381
Molecular FormulaC18H38O7
Molecular Weight366.50 g/mol
Exact Mass366.26
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
SMILESCCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyBHWBBAYOMXQXQH-UHFFFAOYSA-N
XLogP2.66
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
dizinc bis(octadecanoic acid)
CID 175692946

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid (CID 87402381) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid is CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid?
The InChIKey is BHWBBAYOMXQXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid has a molecular weight of 366.50 g/mol, XLogP of 2.66, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid is sourced from PubChem (CID 87402381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).