4-methylpentyl (Z)-2-hydroxybut-2-enoate

C10H18O3 — CID 174543688

IUPAC4-methylpentyl (Z)-2-hydroxybut-2-enoate
SMILESC/C=C(\O)C(=O)OCCCC(C)C
InChIInChI=1S/C10H18O3/c1-4-9(11)10(12)13-7-5-6-8(2)3/h4,8,11H,5-7H2,1-3H3/b9-4-
InChIKeyURYYCTMPYDOKIP-WTKPLQERSA-N
MW186.25 g/mol
LogP2.43
Rot. Bonds5

About 4-methylpentyl (Z)-2-hydroxybut-2-enoate

4-methylpentyl (Z)-2-hydroxybut-2-enoate (PubChem CID 174543688) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-methylpentyl (Z)-2-hydroxybut-2-enoate.

Molecular Properties

Compound Name4-methylpentyl (Z)-2-hydroxybut-2-enoate
PubChem CID174543688
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-methylpentyl (Z)-2-hydroxybut-2-enoate
SMILESC/C=C(\O)C(=O)OCCCC(C)C
InChIInChI=1S/C10H18O3/c1-4-9(11)10(12)13-7-5-6-8(2)3/h4,8,11H,5-7H2,1-3H3/b9-4-
InChIKeyURYYCTMPYDOKIP-WTKPLQERSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylpentyl) oxalate
CID 6420411
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
bis(14-methylpentadecyl) oxalate
CID 88541014
octadecyl 2-hydroxybut-2-enoate
CID 141498457
3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
CID 173034903
4-methylpentyl carbonate
CID 19420106
14-methylpentadecyl carbamate
CID 175375850
16-methylheptadecyl carbamate
CID 175072884
4-methylpentyl 2-ethyloct-2-enoate
CID 175129437
bis(4-methylpentyl) heptadecanedioate
CID 87117081
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
CID 139747803
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl (Z)-2-hydroxybut-2-enoate?
The IUPAC name of 4-methylpentyl (Z)-2-hydroxybut-2-enoate (CID 174543688) is 4-methylpentyl (Z)-2-hydroxybut-2-enoate.
What is the SMILES notation for 4-methylpentyl (Z)-2-hydroxybut-2-enoate?
The canonical SMILES for 4-methylpentyl (Z)-2-hydroxybut-2-enoate is C/C=C(\O)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl (Z)-2-hydroxybut-2-enoate?
The InChIKey is URYYCTMPYDOKIP-WTKPLQERSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-9(11)10(12)13-7-5-6-8(2)3/h4,8,11H,5-7H2,1-3H3/b9-4-.
What are the key properties of 4-methylpentyl (Z)-2-hydroxybut-2-enoate?
4-methylpentyl (Z)-2-hydroxybut-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (Z)-2-hydroxybut-2-enoate is sourced from PubChem (CID 174543688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).