ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid

C17H34O4 — CID 173217493

IUPACethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.CC.CCCCC(C)CC
InChIInChI=1S/C8H18.C4H6O2.C3H4O2.C2H6/c1-4-6-7-8(3)5-2;1-3(2)4(5)6;1-2-3(4)5;1-2/h8H,4-7H2,1-3H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5);1-2H3
InChIKeyIPAQCKBWJVDPCP-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds6

About ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid

ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 173217493) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Nameethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID173217493
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Nameethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.CC.CCCCC(C)CC
InChIInChI=1S/C8H18.C4H6O2.C3H4O2.C2H6/c1-4-6-7-8(3)5-2;1-3(2)4(5)6;1-2-3(4)5;1-2/h8H,4-7H2,1-3H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5);1-2H3
InChIKeyIPAQCKBWJVDPCP-UHFFFAOYSA-N
XLogP5.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
dibutyltin;bis(2-methylprop-2-enoic acid);prop-2-enoic acid
CID 173393267
ethane;3-methylheptane;propan-2-imine
CID 142132474
2-cyanoprop-2-enoic acid;3-methylheptane
CID 174799306
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
6-methyl-2-methylideneoctanoic acid
CID 54361308

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 173217493) is ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)O.CC.CCCCC(C)CC.
What is the InChIKey of ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is IPAQCKBWJVDPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C4H6O2.C3H4O2.C2H6/c1-4-6-7-8(3)5-2;1-3(2)4(5)6;1-2-3(4)5;1-2/h8H,4-7H2,1-3H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5);1-2H3.
What are the key properties of ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid?
ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 173217493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).