bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one

C47H82O3 — CID 158263341

IUPACbis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one
SMILESCC(=O)C(/C=C(/C)C(C)(C)C)=C/C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C
InChIInChI=1S/2C16H28O.C15H26O/c2*1-11(12(2)16(7,8)9)14(13(3)17)10-15(4,5)6;1-11(15(6,7)8)9-13(12(2)16)10-14(3,4)5/h2*10H,1-9H3;9-10H,1-8H3/b2*12-11-,14-10+;11-9-,13-10+
InChIKeyGIDIMMKKYIGSQT-OAHOYVMBSA-N
MW695.17 g/mol
LogP14.40
Rot. Bonds6

About bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one

bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one (PubChem CID 158263341) has the molecular formula C47H82O3 and a molecular weight of 695.17 g/mol. Its IUPAC name is bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one.

Molecular Properties

Compound Namebis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one
PubChem CID158263341
Molecular FormulaC47H82O3
Molecular Weight695.17 g/mol
Exact Mass694.63
IUPAC Namebis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one
SMILESCC(=O)C(/C=C(/C)C(C)(C)C)=C/C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C
InChIInChI=1S/2C16H28O.C15H26O/c2*1-11(12(2)16(7,8)9)14(13(3)17)10-15(4,5)6;1-11(15(6,7)8)9-13(12(2)16)10-14(3,4)5/h2*10H,1-9H3;9-10H,1-8H3/b2*12-11-,14-10+;11-9-,13-10+
InChIKeyGIDIMMKKYIGSQT-OAHOYVMBSA-N
XLogP14.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one with MolForge

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Related Compounds

(Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one;(Z,2E)-2-(2,2-dimethylpropylidene)-4,5,5-trimethylhex-3-enoic acid
CID 159894179
(Z)-2,2,3,5,5-pentamethylhex-3-ene
CID 22966710
(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
CID 11008539
2-(2,2-dimethylpropylidene)propanedioic acid
CID 58916017
N,4,5,5-tetramethylhex-3-en-2-imine
CID 123473117
2,2,3,5,5-pentamethylhex-3-ene;2,2,5,5-tetramethylhexane
CID 162279415
3-acetylhex-3-ene-2,5-dione
CID 57130396
5-tert-butyl-7,7-dimethylocta-3,5-dien-2-one
CID 71424970
dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate
CID 134607603
prop-2-enyl 3,4,4-trimethylpent-2-enoate
CID 123572004
(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
CID 12601610
(2E,4E)-5,6,6-trimethylhepta-2,4-dien-3-amine
CID 134214023

Frequently Asked Questions

What is the IUPAC name of bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one?
The IUPAC name of bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one (CID 158263341) is bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one.
What is the SMILES notation for bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one?
The canonical SMILES for bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one is CC(=O)C(/C=C(/C)C(C)(C)C)=C/C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C.
What is the InChIKey of bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one?
The InChIKey is GIDIMMKKYIGSQT-OAHOYVMBSA-N. The full InChI is InChI=1S/2C16H28O.C15H26O/c2*1-11(12(2)16(7,8)9)14(13(3)17)10-15(4,5)6;1-11(15(6,7)8)9-13(12(2)16)10-14(3,4)5/h2*10H,1-9H3;9-10H,1-8H3/b2*12-11-,14-10+;11-9-,13-10+.
What are the key properties of bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one?
bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one has a molecular weight of 695.17 g/mol, XLogP of 14.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one is sourced from PubChem (CID 158263341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).