ethyl 7-hydroxy-2-methylhept-2-enoate

C10H18O3 — CID 71403873

IUPACethyl 7-hydroxy-2-methylhept-2-enoate
SMILESCCOC(=O)C(C)=CCCCCO
InChIInChI=1S/C10H18O3/c1-3-13-10(12)9(2)7-5-4-6-8-11/h7,11H,3-6,8H2,1-2H3
InChIKeyQMWPNDVBDNSPFR-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About ethyl 7-hydroxy-2-methylhept-2-enoate

ethyl 7-hydroxy-2-methylhept-2-enoate (PubChem CID 71403873) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-methylhept-2-enoate
PubChem CID71403873
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 7-hydroxy-2-methylhept-2-enoate
SMILESCCOC(=O)C(C)=CCCCCO
InChIInChI=1S/C10H18O3/c1-3-13-10(12)9(2)7-5-4-6-8-11/h7,11H,3-6,8H2,1-2H3
InChIKeyQMWPNDVBDNSPFR-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
CID 25010496
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate
CID 87621476
ethyl (E)-2-methylpent-2-enoate
CID 6436311
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
CID 10035972
ethyl 6-(tert-butylamino)-2-methylhex-2-enoate
CID 91118439
11-hydroxy-2-methylundec-2-enamide
CID 141296717
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-2-methylhept-2-enoate?
The IUPAC name of ethyl 7-hydroxy-2-methylhept-2-enoate (CID 71403873) is ethyl 7-hydroxy-2-methylhept-2-enoate.
What is the SMILES notation for ethyl 7-hydroxy-2-methylhept-2-enoate?
The canonical SMILES for ethyl 7-hydroxy-2-methylhept-2-enoate is CCOC(=O)C(C)=CCCCCO.
What is the InChIKey of ethyl 7-hydroxy-2-methylhept-2-enoate?
The InChIKey is QMWPNDVBDNSPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-13-10(12)9(2)7-5-4-6-8-11/h7,11H,3-6,8H2,1-2H3.
What are the key properties of ethyl 7-hydroxy-2-methylhept-2-enoate?
ethyl 7-hydroxy-2-methylhept-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 71403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).