(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate

C17H25O4- — CID 21242332

IUPAC(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate
SMILESC=C(C)C1(CC/C(C)=C/CC/C(C)=C/C(=O)[O-])OCCO1
InChIInChI=1S/C17H26O4/c1-13(2)17(20-10-11-21-17)9-8-14(3)6-5-7-15(4)12-16(18)19/h6,12H,1,5,7-11H2,2-4H3,(H,18,19)/p-1/b14-6+,15-12+
InChIKeyXLVHELPANMQFQS-BUJBXKITSA-M
MW293.38 g/mol
LogP2.51
Rot. Bonds8

About (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate

(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate (PubChem CID 21242332) has the molecular formula C17H25O4- and a molecular weight of 293.38 g/mol. Its IUPAC name is (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate.

Molecular Properties

Compound Name(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate
PubChem CID21242332
Molecular FormulaC17H25O4-
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate
SMILESC=C(C)C1(CC/C(C)=C/CC/C(C)=C/C(=O)[O-])OCCO1
InChIInChI=1S/C17H26O4/c1-13(2)17(20-10-11-21-17)9-8-14(3)6-5-7-15(4)12-16(18)19/h6,12H,1,5,7-11H2,2-4H3,(H,18,19)/p-1/b14-6+,15-12+
InChIKeyXLVHELPANMQFQS-BUJBXKITSA-M
XLogP2.51
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
CID 5387033
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
(2E)-5-(1,3-Dioxolan-2-YL)-3-methyl-2-pentenyl acetate
CID 10262675
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
CID 15297896
(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one
CID 23650729
tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate
CID 42604325
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate?
The IUPAC name of (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate (CID 21242332) is (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate.
What is the SMILES notation for (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate?
The canonical SMILES for (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate is C=C(C)C1(CC/C(C)=C/CC/C(C)=C/C(=O)[O-])OCCO1.
What is the InChIKey of (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate?
The InChIKey is XLVHELPANMQFQS-BUJBXKITSA-M. The full InChI is InChI=1S/C17H26O4/c1-13(2)17(20-10-11-21-17)9-8-14(3)6-5-7-15(4)12-16(18)19/h6,12H,1,5,7-11H2,2-4H3,(H,18,19)/p-1/b14-6+,15-12+.
What are the key properties of (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate?
(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate has a molecular weight of 293.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate is sourced from PubChem (CID 21242332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).