3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene

C20H35Cl — CID 143426425

IUPAC3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene
SMILESC=C(C)C(C)Cl.C=CC(=C)C.CC1=CCCC(C)(C)C1C
InChIInChI=1S/C10H18.C5H9Cl.C5H8/c1-8-6-5-7-10(3,4)9(8)2;1-4(2)5(3)6;1-4-5(2)3/h6,9H,5,7H2,1-4H3;5H,1H2,2-3H3;4H,1-2H2,3H3
InChIKeyAHLCQNGBVWUVCV-UHFFFAOYSA-N
MW310.95 g/mol
LogP7.33
Rot. Bonds2

About 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene

3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene (PubChem CID 143426425) has the molecular formula C20H35Cl and a molecular weight of 310.95 g/mol. Its IUPAC name is 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene.

Molecular Properties

Compound Name3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene
PubChem CID143426425
Molecular FormulaC20H35Cl
Molecular Weight310.95 g/mol
Exact Mass310.24
IUPAC Name3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene
SMILESC=C(C)C(C)Cl.C=CC(=C)C.CC1=CCCC(C)(C)C1C
InChIInChI=1S/C10H18.C5H9Cl.C5H8/c1-8-6-5-7-10(3,4)9(8)2;1-4(2)5(3)6;1-4-5(2)3/h6,9H,5,7H2,1-4H3;5H,1H2,2-3H3;4H,1-2H2,3H3
InChIKeyAHLCQNGBVWUVCV-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.95
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethylideneoxidanium
CID 76764090
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
CID 11846611
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 21388154
(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
dimethyl-prop-2-enyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
CID 54537776
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene?
The IUPAC name of 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene (CID 143426425) is 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene.
What is the SMILES notation for 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene?
The canonical SMILES for 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene is C=C(C)C(C)Cl.C=CC(=C)C.CC1=CCCC(C)(C)C1C.
What is the InChIKey of 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene?
The InChIKey is AHLCQNGBVWUVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C5H9Cl.C5H8/c1-8-6-5-7-10(3,4)9(8)2;1-4(2)5(3)6;1-4-5(2)3/h6,9H,5,7H2,1-4H3;5H,1H2,2-3H3;4H,1-2H2,3H3.
What are the key properties of 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene?
3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene has a molecular weight of 310.95 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylbut-1-ene;2-methylbuta-1,3-diene;1,5,5,6-tetramethylcyclohexene is sourced from PubChem (CID 143426425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).