(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride

C10H18ClNO2 — CID 173004209

IUPAC(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride
SMILESC=CCCC(=C)C(=O)OCN(C)C.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-5-6-7-9(2)10(12)13-8-11(3)4;/h5H,1-2,6-8H2,3-4H3;1H
InChIKeyRCNSMACJWUERHI-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.99
Rot. Bonds6

About (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride

(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride (PubChem CID 173004209) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride.

Molecular Properties

Compound Name(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride
PubChem CID173004209
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride
SMILESC=CCCC(=C)C(=O)OCN(C)C.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-5-6-7-9(2)10(12)13-8-11(3)4;/h5H,1-2,6-8H2,3-4H3;1H
InChIKeyRCNSMACJWUERHI-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylidenehex-5-enoate
CID 10855685
methyl 2-methylidenehex-5-enoate
CID 12706152
prop-2-enyl 4-(dimethylamino)-2-methylidenebutanoate
CID 87182832
prop-2-enylsulfanyl 2-methylidenehex-5-enoate
CID 90200975
2-amino-2-methylhept-6-en-3-one
CID 116560102
N,N-dimethylpent-4-enamide
CID 13308678
ethyl pent-4-enoate;dihydrochloride
CID 175912482
prop-2-enyl 2-methylidenebutanoate
CID 12684713
(dimethylamino)methyl 2-methylprop-2-enoate;4-ethenyl-2-hydroxy-4H-pyran-3-one
CID 70269515
ethyl (E)-2-methylidene-7-oxooct-5-enoate
CID 11745564
(dimethylamino)methyl 2-methylprop-2-enoate;2,2-dimethylpropyl 2-methylprop-2-enoate;methane
CID 159914915
2-methylidene-N-propan-2-ylhex-5-enamide
CID 14418381

Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride?
The IUPAC name of (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride (CID 173004209) is (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride.
What is the SMILES notation for (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride?
The canonical SMILES for (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride is C=CCCC(=C)C(=O)OCN(C)C.Cl.
What is the InChIKey of (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride?
The InChIKey is RCNSMACJWUERHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-5-6-7-9(2)10(12)13-8-11(3)4;/h5H,1-2,6-8H2,3-4H3;1H.
What are the key properties of (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride?
(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride is sourced from PubChem (CID 173004209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).