(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

C30H52O3 — CID 159894179

IUPAC(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
SMILESC/C(=C/C(=C\C(C)(C)C)C(=O)O)C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C
InChIInChI=1S/C16H28O.C14H24O2/c1-11(12(2)16(7,8)9)14(13(3)17)10-15(4,5)6;1-10(14(5,6)7)8-11(12(15)16)9-13(2,3)4/h10H,1-9H3;8-9H,1-7H3,(H,15,16)/b12-11-,14-10+;10-8-,11-9+
InChIKeyNVDFRYMJSVRTRW-GELNJNLDSA-N
MW460.74 g/mol
LogP8.97
Rot. Bonds4

About (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

(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 (PubChem CID 159894179) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159894179
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(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
SMILESC/C(=C/C(=C\C(C)(C)C)C(=O)O)C(C)(C)C.CC(=O)C(=C/C(C)(C)C)/C(C)=C(/C)C(C)(C)C
InChIInChI=1S/C16H28O.C14H24O2/c1-11(12(2)16(7,8)9)14(13(3)17)10-15(4,5)6;1-10(14(5,6)7)8-11(12(15)16)9-13(2,3)4/h10H,1-9H3;8-9H,1-7H3,(H,15,16)/b12-11-,14-10+;10-8-,11-9+
InChIKeyNVDFRYMJSVRTRW-GELNJNLDSA-N
XLogP8.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
2-(2,2-dimethylpropylidene)propanedioic acid
CID 58916017
(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
(E)-2-fluoro-4,4-dimethylpent-2-enoic acid
CID 19373367
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
sodium;(E)-2-acetylbut-2-enedioic acid;hydride
CID 175067116
2-oxopropanoic acid;titanium;zirconium
CID 174908427
3-acetylhex-3-ene-2,5-dione
CID 57130396
manganese(2+);2-oxopropanoic acid
CID 162367990
5-tert-butyl-7,7-dimethylocta-3,5-dien-2-one
CID 71424970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C/C(=C\C(C)(C)C)C(=O)O)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 (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?
The InChIKey is NVDFRYMJSVRTRW-GELNJNLDSA-N. The full InChI is InChI=1S/C16H28O.C14H24O2/c1-11(12(2)16(7,8)9)14(13(3)17)10-15(4,5)6;1-10(14(5,6)7)8-11(12(15)16)9-13(2,3)4/h10H,1-9H3;8-9H,1-7H3,(H,15,16)/b12-11-,14-10+;10-8-,11-9+.
What are the key properties of (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?
(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 has a molecular weight of 460.74 g/mol, XLogP of 8.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159894179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).