1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate

C20H31ClO3 — CID 142141391

IUPAC1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=C)C1=CC=C(OCCCCl)CC1.CC
InChIInChI=1S/C13H17ClO.C5H8O2.C2H6/c1-3-11(2)12-5-7-13(8-6-12)15-10-4-9-14;1-4(2)5(6)7-3;1-2/h3,5,7H,1-2,4,6,8-10H2;1H2,2-3H3;1-2H3
InChIKeyBYMIRBZZVOAYOE-UHFFFAOYSA-N
MW354.92 g/mol
LogP5.74
Rot. Bonds7

About 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate

1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate (PubChem CID 142141391) has the molecular formula C20H31ClO3 and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate
PubChem CID142141391
Molecular FormulaC20H31ClO3
Molecular Weight354.92 g/mol
Exact Mass354.20
IUPAC Name1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=C)C1=CC=C(OCCCCl)CC1.CC
InChIInChI=1S/C13H17ClO.C5H8O2.C2H6/c1-3-11(2)12-5-7-13(8-6-12)15-10-4-9-14;1-4(2)5(6)7-3;1-2/h3,5,7H,1-2,4,6,8-10H2;1H2,2-3H3;1-2H3
InChIKeyBYMIRBZZVOAYOE-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.92
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Kimbelactone A
CID 57415163
Methyl 2-[6-[1-(3-chloropropoxy)-1-oxopropan-2-ylidene]cyclohexa-1,3-dien-1-yl]pent-2-enoate
CID 68113687
6-[(3Z)-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]oxyhexyl prop-2-enoate
CID 87163848
6-chlorohexyl (Z)-2-methylidenepent-3-enoate
CID 142848273
ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate
CID 15480392
2-(11-Chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl)-4-methoxy-2,3-dihydropyran-6-one
CID 76528742
(2R)-2-[(3E,5Z,7S,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one
CID 163108538

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate?
The IUPAC name of 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate (CID 142141391) is 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate?
The canonical SMILES for 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=C)C1=CC=C(OCCCCl)CC1.CC.
What is the InChIKey of 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate?
The InChIKey is BYMIRBZZVOAYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO.C5H8O2.C2H6/c1-3-11(2)12-5-7-13(8-6-12)15-10-4-9-14;1-4(2)5(6)7-3;1-2/h3,5,7H,1-2,4,6,8-10H2;1H2,2-3H3;1-2H3.
What are the key properties of 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate?
1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate has a molecular weight of 354.92 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 142141391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).