(2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol

C9H17ClO — CID 134896102

IUPAC(2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol
SMILESC=C(CC[C@H](O)CCl)C(C)C
InChIInChI=1S/C9H17ClO/c1-7(2)8(3)4-5-9(11)6-10/h7,9,11H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyQKSIZBDNSWHYQM-VIFPVBQESA-N
MW176.69 g/mol
LogP2.58
Rot. Bonds5

About (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol

(2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol (PubChem CID 134896102) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol
PubChem CID134896102
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name(2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol
SMILESC=C(CC[C@H](O)CCl)C(C)C
InChIInChI=1S/C9H17ClO/c1-7(2)8(3)4-5-9(11)6-10/h7,9,11H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyQKSIZBDNSWHYQM-VIFPVBQESA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol?
The IUPAC name of (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol (CID 134896102) is (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol.
What is the SMILES notation for (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol?
The canonical SMILES for (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol is C=C(CC[C@H](O)CCl)C(C)C.
What is the InChIKey of (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol?
The InChIKey is QKSIZBDNSWHYQM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17ClO/c1-7(2)8(3)4-5-9(11)6-10/h7,9,11H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol?
(2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol has a molecular weight of 176.69 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-6-methyl-5-methylideneheptan-2-ol is sourced from PubChem (CID 134896102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).