ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate

C10H16O2 — CID 14916001

IUPACethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OCC)[C@@H](C)/C=C/C
InChIInChI=1S/C10H16O2/c1-5-7-8(3)9(4)10(11)12-6-2/h5,7-8H,4,6H2,1-3H3/b7-5+/t8-/m0/s1
InChIKeyWWMNADDKMIHBNM-IVGLGHLBSA-N
MW168.24 g/mol
LogP2.32
Rot. Bonds4

About ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate

ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate (PubChem CID 14916001) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate
PubChem CID14916001
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate
SMILESC=C(C(=O)OCC)[C@@H](C)/C=C/C
InChIInChI=1S/C10H16O2/c1-5-7-8(3)9(4)10(11)12-6-2/h5,7-8H,4,6H2,1-3H3/b7-5+/t8-/m0/s1
InChIKeyWWMNADDKMIHBNM-IVGLGHLBSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
Hex-2-enyl butyrate
CID 104485
2-Hexenyl 2-methylbutyrate, (2E)-
CID 5352459
2-Hexenyl isovalerate (2E)-
CID 5352460
Hept-2-enyl isovalerate
CID 3023610
Geranyl 2-ethylbutyrate
CID 5362579
HEPT-2-enyl isovalerate, (2E)-
CID 6366434

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate?
The IUPAC name of ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate (CID 14916001) is ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate.
What is the SMILES notation for ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate?
The canonical SMILES for ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate is C=C(C(=O)OCC)[C@@H](C)/C=C/C.
What is the InChIKey of ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate?
The InChIKey is WWMNADDKMIHBNM-IVGLGHLBSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-7-8(3)9(4)10(11)12-6-2/h5,7-8H,4,6H2,1-3H3/b7-5+/t8-/m0/s1.
What are the key properties of ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate?
ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-methyl-2-methylidenehex-4-enoate is sourced from PubChem (CID 14916001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).