butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate

C19H34O4 — CID 134518483

IUPACbutyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC(C)C.C=C(CCC)C(=O)OCCCC
InChIInChI=1S/C10H18O2.C9H16O2/c1-4-6-8-12-10(11)9(3)7-5-2;1-5-6-8(4)9(10)11-7(2)3/h3-8H2,1-2H3;7H,4-6H2,1-3H3
InChIKeySXCUCPQDMUIZSR-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.98
Rot. Bonds10

About butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate

butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate (PubChem CID 134518483) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate.

Molecular Properties

Compound Namebutyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
PubChem CID134518483
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namebutyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC(C)C.C=C(CCC)C(=O)OCCCC
InChIInChI=1S/C10H18O2.C9H16O2/c1-4-6-8-12-10(11)9(3)7-5-2;1-5-6-8(4)9(10)11-7(2)3/h3-8H2,1-2H3;7H,4-6H2,1-3H3
InChIKeySXCUCPQDMUIZSR-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

nonyl 2-methylidenepentanoate
CID 90751965
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
butyl 2-methylideneoctanoate
CID 23364330
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
pentyl 5-methyl-2-methylidenehexanoate
CID 175083218
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
3-(2-methylidenepentanoyloxy)propane-1-sulfonic acid
CID 157101468
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate?
The IUPAC name of butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate (CID 134518483) is butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate.
What is the SMILES notation for butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate?
The canonical SMILES for butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate is C=C(CCC)C(=O)OC(C)C.C=C(CCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate?
The InChIKey is SXCUCPQDMUIZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C9H16O2/c1-4-6-8-12-10(11)9(3)7-5-2;1-5-6-8(4)9(10)11-7(2)3/h3-8H2,1-2H3;7H,4-6H2,1-3H3.
What are the key properties of butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate?
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate has a molecular weight of 326.48 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate is sourced from PubChem (CID 134518483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).