ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one

C19H26O2 — CID 142147877

IUPACethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one
SMILESC=CCC(C)(/C=C\C)/C=C1\OC2C=CC=CC2C1=O.CC
InChIInChI=1S/C17H20O2.C2H6/c1-4-10-17(3,11-5-2)12-15-16(18)13-8-6-7-9-14(13)19-15;1-2/h4-9,11-14H,1,10H2,2-3H3;1-2H3/b11-5-,15-12-;
InChIKeyNLVQEOUABLFGHK-TWJDIDNISA-N
MW286.42 g/mol
LogP4.77
Rot. Bonds4

About ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one

ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one (PubChem CID 142147877) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one.

Molecular Properties

Compound Nameethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one
PubChem CID142147877
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Nameethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one
SMILESC=CCC(C)(/C=C\C)/C=C1\OC2C=CC=CC2C1=O.CC
InChIInChI=1S/C17H20O2.C2H6/c1-4-10-17(3,11-5-2)12-15-16(18)13-8-6-7-9-14(13)19-15;1-2/h4-9,11-14H,1,10H2,2-3H3;1-2H3/b11-5-,15-12-;
InChIKeyNLVQEOUABLFGHK-TWJDIDNISA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3a,7a-Dihydro-1-benzofuran-3-one
CID 57276931
3-(3-Methylbutylidene)-1,3a-dihydro-2-benzofuran-4-one
CID 67494157
2,2-Dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one
CID 142960529
(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one
CID 142147878

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one?
The IUPAC name of ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one (CID 142147877) is ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one.
What is the SMILES notation for ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one?
The canonical SMILES for ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one is C=CCC(C)(/C=C\C)/C=C1\OC2C=CC=CC2C1=O.CC.
What is the InChIKey of ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one?
The InChIKey is NLVQEOUABLFGHK-TWJDIDNISA-N. The full InChI is InChI=1S/C17H20O2.C2H6/c1-4-10-17(3,11-5-2)12-15-16(18)13-8-6-7-9-14(13)19-15;1-2/h4-9,11-14H,1,10H2,2-3H3;1-2H3/b11-5-,15-12-;.
What are the key properties of ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one?
ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one has a molecular weight of 286.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one is sourced from PubChem (CID 142147877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).