1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate

C14H22O5 — CID 141437083

IUPAC1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
SMILESCCC(O)OC(=O)C=C(C)C(CC1CO1)CC1CO1
InChIInChI=1S/C14H22O5/c1-3-13(15)19-14(16)4-9(2)10(5-11-7-17-11)6-12-8-18-12/h4,10-13,15H,3,5-8H2,1-2H3
InChIKeyNTZUQJDZZGHRMB-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.40
Rot. Bonds8

About 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate

1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate (PubChem CID 141437083) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate.

Molecular Properties

Compound Name1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
PubChem CID141437083
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
SMILESCCC(O)OC(=O)C=C(C)C(CC1CO1)CC1CO1
InChIInChI=1S/C14H22O5/c1-3-13(15)19-14(16)4-9(2)10(5-11-7-17-11)6-12-8-18-12/h4,10-13,15H,3,5-8H2,1-2H3
InChIKeyNTZUQJDZZGHRMB-UHFFFAOYSA-N
XLogP1.40
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate
CID 11438868
methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate
CID 15512036
(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 21217150
2-Methyl-6-(oxiran-2-yl)-5-(oxiran-2-ylmethyl)hex-2-enoic acid
CID 57129284
2-Methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 57302217
(3-Hydroxy-2,2-dimethylpropyl) 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoate
CID 139620215
2-(2-Hydroxyethoxy)ethyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
CID 141437084
2-Hydroxyethyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
CID 172218400
[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate
CID 10730897

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
The IUPAC name of 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate (CID 141437083) is 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate.
What is the SMILES notation for 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
The canonical SMILES for 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate is CCC(O)OC(=O)C=C(C)C(CC1CO1)CC1CO1.
What is the InChIKey of 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
The InChIKey is NTZUQJDZZGHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-13(15)19-14(16)4-9(2)10(5-11-7-17-11)6-12-8-18-12/h4,10-13,15H,3,5-8H2,1-2H3.
What are the key properties of 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate?
1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate is sourced from PubChem (CID 141437083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).