2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid

C15H24O6 — CID 88762179

IUPAC2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
SMILESC=CCC(CC=C)(C(=O)O)C(=O)OCC(CC)(CO)CO
InChIInChI=1S/C15H24O6/c1-4-7-15(8-5-2,12(18)19)13(20)21-11-14(6-3,9-16)10-17/h4-5,16-17H,1-2,6-11H2,3H3,(H,18,19)
InChIKeyRUSPESXNEOIEOZ-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.13
Rot. Bonds11

About 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid

2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid (PubChem CID 88762179) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid.

Molecular Properties

Compound Name2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
PubChem CID88762179
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid
SMILESC=CCC(CC=C)(C(=O)O)C(=O)OCC(CC)(CO)CO
InChIInChI=1S/C15H24O6/c1-4-7-15(8-5-2,12(18)19)13(20)21-11-14(6-3,9-16)10-17/h4-5,16-17H,1-2,6-11H2,3H3,(H,18,19)
InChIKeyRUSPESXNEOIEOZ-UHFFFAOYSA-N
XLogP1.13
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
CID 87135604
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
CID 21204581
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
CID 18359401

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid?
The IUPAC name of 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid (CID 88762179) is 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid.
What is the SMILES notation for 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid?
The canonical SMILES for 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid is C=CCC(CC=C)(C(=O)O)C(=O)OCC(CC)(CO)CO.
What is the InChIKey of 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid?
The InChIKey is RUSPESXNEOIEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-7-15(8-5-2,12(18)19)13(20)21-11-14(6-3,9-16)10-17/h4-5,16-17H,1-2,6-11H2,3H3,(H,18,19).
What are the key properties of 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid?
2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid has a molecular weight of 300.35 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(hydroxymethyl)butoxycarbonyl]-2-prop-2-enylpent-4-enoic acid is sourced from PubChem (CID 88762179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).