3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol

C19H25ClO — CID 12992072

IUPAC3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol
SMILESCc1ccc2c(CC(C)(O)C(C)Cl)ccc(C(C)C)cc1-2
InChIInChI=1S/C19H25ClO/c1-12(2)15-7-8-16(11-19(5,21)14(4)20)17-9-6-13(3)18(17)10-15/h6-10,12,14,21H,11H2,1-5H3
InChIKeyKVHISKWTNXPJSQ-UHFFFAOYSA-N
MW304.86 g/mol
LogP5.14
Rot. Bonds4

About 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol

3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol (PubChem CID 12992072) has the molecular formula C19H25ClO and a molecular weight of 304.86 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol.

Molecular Properties

Compound Name3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol
PubChem CID12992072
Molecular FormulaC19H25ClO
Molecular Weight304.86 g/mol
Exact Mass304.16
IUPAC Name3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol
SMILESCc1ccc2c(CC(C)(O)C(C)Cl)ccc(C(C)C)cc1-2
InChIInChI=1S/C19H25ClO/c1-12(2)15-7-8-16(11-19(5,21)14(4)20)17-9-6-13(3)18(17)10-15/h6-10,12,14,21H,11H2,1-5H3
InChIKeyKVHISKWTNXPJSQ-UHFFFAOYSA-N
XLogP5.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.86
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 90322355
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3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
CID 71341676
sodium 4-methanidyl-1-methyl-7-propan-2-ylazulene
CID 71421135
butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate
CID 19913322
3-hydroxy-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 82476446
4-(2-methyl-5-propan-2-ylphenyl)phenol
CID 151746189
N-(diaminomethylidene)-2-[2-(2-methyl-5-propan-2-ylphenyl)phenyl]acetamide
CID 123850419
2-(2-methyl-5-propan-2-ylphenyl)propane-2-thiol
CID 116866612
(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
1-N,2-N,2-trimethyl-1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,2-diamine
CID 115222369

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol?
The IUPAC name of 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol (CID 12992072) is 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol.
What is the SMILES notation for 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol?
The canonical SMILES for 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol is Cc1ccc2c(CC(C)(O)C(C)Cl)ccc(C(C)C)cc1-2.
What is the InChIKey of 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol?
The InChIKey is KVHISKWTNXPJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO/c1-12(2)15-7-8-16(11-19(5,21)14(4)20)17-9-6-13(3)18(17)10-15/h6-10,12,14,21H,11H2,1-5H3.
What are the key properties of 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol?
3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol has a molecular weight of 304.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol is sourced from PubChem (CID 12992072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).