carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate

C14H24O5 — CID 174517653

IUPACcarbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)CCC=C(C)C.O=C(O)O
InChIInChI=1S/C13H22O2.CH2O3/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3;2-1(3)4/h5,7,12H,1,6,8-10H2,2-4H3;(H2,2,3,4)
InChIKeyWAIVNHWMZACUGH-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.71
Rot. Bonds7

About carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate

carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate (PubChem CID 174517653) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate.

Molecular Properties

Compound Namecarbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
PubChem CID174517653
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namecarbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)CCC=C(C)C.O=C(O)O
InChIInChI=1S/C13H22O2.CH2O3/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3;2-1(3)4/h5,7,12H,1,6,8-10H2,2-4H3;(H2,2,3,4)
InChIKeyWAIVNHWMZACUGH-UHFFFAOYSA-N
XLogP3.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
CID 91731951
5,9-dimethyldeca-1,8-diene
CID 12578605

Frequently Asked Questions

What is the IUPAC name of carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate?
The IUPAC name of carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate (CID 174517653) is carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate.
What is the SMILES notation for carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate?
The canonical SMILES for carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate is C=CC(=O)OCCC(C)CCC=C(C)C.O=C(O)O.
What is the InChIKey of carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate?
The InChIKey is WAIVNHWMZACUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.CH2O3/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3;2-1(3)4/h5,7,12H,1,6,8-10H2,2-4H3;(H2,2,3,4).
What are the key properties of carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate?
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate has a molecular weight of 272.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate is sourced from PubChem (CID 174517653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).