1-hydroxyethyl 4-methyl-2-methylidenepentanoate

C9H16O3 — CID 175422491

IUPAC1-hydroxyethyl 4-methyl-2-methylidenepentanoate
SMILESC=C(CC(C)C)C(=O)OC(C)O
InChIInChI=1S/C9H16O3/c1-6(2)5-7(3)9(11)12-8(4)10/h6,8,10H,3,5H2,1-2,4H3
InChIKeyXNABVCSGCSPXMQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.47
Rot. Bonds4

About 1-hydroxyethyl 4-methyl-2-methylidenepentanoate

1-hydroxyethyl 4-methyl-2-methylidenepentanoate (PubChem CID 175422491) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-hydroxyethyl 4-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Name1-hydroxyethyl 4-methyl-2-methylidenepentanoate
PubChem CID175422491
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-hydroxyethyl 4-methyl-2-methylidenepentanoate
SMILESC=C(CC(C)C)C(=O)OC(C)O
InChIInChI=1S/C9H16O3/c1-6(2)5-7(3)9(11)12-8(4)10/h6,8,10H,3,5H2,1-2,4H3
InChIKeyXNABVCSGCSPXMQ-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 4-methyl-2-methylidenepentanoate
CID 87812068
2,6-dimethyl-4-methylideneheptan-3-one
CID 168819259
1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
1-O-[1-(diethylamino)ethyl] 4-O-(1-hydroxyethyl) 2-methylidenebutanedioate
CID 88663441
ethenyl 4-hydroxy-2-methylidenepentanoate
CID 57123538
3-(4-hydroxy-2-methylidenepentanoyl)oxypropyl 4-hydroxy-2-methylidenepentanoate
CID 174299027
2,8-dimethyl-4-methylidenenonan-5-one
CID 121008739
1-hydroxyethyl 2-bromoacetate
CID 139604093
but-3-enoic acid;1-hydroxyethyl 2-methylprop-2-enoate
CID 87377367
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 89091473
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 4-methyl-2-methylidenepentanoate?
The IUPAC name of 1-hydroxyethyl 4-methyl-2-methylidenepentanoate (CID 175422491) is 1-hydroxyethyl 4-methyl-2-methylidenepentanoate.
What is the SMILES notation for 1-hydroxyethyl 4-methyl-2-methylidenepentanoate?
The canonical SMILES for 1-hydroxyethyl 4-methyl-2-methylidenepentanoate is C=C(CC(C)C)C(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl 4-methyl-2-methylidenepentanoate?
The InChIKey is XNABVCSGCSPXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)5-7(3)9(11)12-8(4)10/h6,8,10H,3,5H2,1-2,4H3.
What are the key properties of 1-hydroxyethyl 4-methyl-2-methylidenepentanoate?
1-hydroxyethyl 4-methyl-2-methylidenepentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 4-methyl-2-methylidenepentanoate is sourced from PubChem (CID 175422491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).