butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane

C19H36O3 — CID 155737329

IUPACbutyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane
SMILESC=C(C(=O)OCCCC)C(O)CC1CCC(C)C1(C)C.CC
InChIInChI=1S/C17H30O3.C2H6/c1-6-7-10-20-16(19)13(3)15(18)11-14-9-8-12(2)17(14,4)5;1-2/h12,14-15,18H,3,6-11H2,1-2,4-5H3;1-2H3
InChIKeyVXLOIFSMRLQEOR-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.74
Rot. Bonds7

About butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane

butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane (PubChem CID 155737329) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane.

Molecular Properties

Compound Namebutyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane
PubChem CID155737329
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namebutyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane
SMILESC=C(C(=O)OCCCC)C(O)CC1CCC(C)C1(C)C.CC
InChIInChI=1S/C17H30O3.C2H6/c1-6-7-10-20-16(19)13(3)15(18)11-14-9-8-12(2)17(14,4)5;1-2/h12,14-15,18H,3,6-11H2,1-2,4-5H3;1-2H3
InChIKeyVXLOIFSMRLQEOR-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.74
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

octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
butyl 3-fluoro-2-methylidenepentanoate
CID 175124553
butyl 3,4-difluoro-2-methylidenebutanoate
CID 19901772
2-butoxycarbonylprop-2-enoic acid
CID 18618552
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
butyl 2-hydroxyprop-2-enoate
CID 18317140
bis(2-butoxyethyl) 2-methylidenepropanedioate
CID 156690471
ethane;2-ethyl-1,1,5-trimethylcyclopentane;prop-2-en-1-ol
CID 155738188
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylideneoctanoate
CID 23364330

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane?
The IUPAC name of butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane (CID 155737329) is butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane.
What is the SMILES notation for butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane?
The canonical SMILES for butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane is C=C(C(=O)OCCCC)C(O)CC1CCC(C)C1(C)C.CC.
What is the InChIKey of butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane?
The InChIKey is VXLOIFSMRLQEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3.C2H6/c1-6-7-10-20-16(19)13(3)15(18)11-14-9-8-12(2)17(14,4)5;1-2/h12,14-15,18H,3,6-11H2,1-2,4-5H3;1-2H3.
What are the key properties of butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane?
butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane has a molecular weight of 312.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-2-methylidene-4-(2,2,3-trimethylcyclopentyl)butanoate;ethane is sourced from PubChem (CID 155737329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).