(4S)-2-methylundec-1-en-6-yn-4-ol

C12H20O — CID 162412097

IUPAC(4S)-2-methylundec-1-en-6-yn-4-ol
SMILESC=C(C)C[C@H](O)CC#CCCCC
InChIInChI=1S/C12H20O/c1-4-5-6-7-8-9-12(13)10-11(2)3/h12-13H,2,4-6,9-10H2,1,3H3/t12-/m1/s1
InChIKeyKASNETVIGXLTRW-GFCCVEGCSA-N
MW180.29 g/mol
LogP2.90
Rot. Bonds5

About (4S)-2-methylundec-1-en-6-yn-4-ol

(4S)-2-methylundec-1-en-6-yn-4-ol (PubChem CID 162412097) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (4S)-2-methylundec-1-en-6-yn-4-ol.

Molecular Properties

Compound Name(4S)-2-methylundec-1-en-6-yn-4-ol
PubChem CID162412097
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(4S)-2-methylundec-1-en-6-yn-4-ol
SMILESC=C(C)C[C@H](O)CC#CCCCC
InChIInChI=1S/C12H20O/c1-4-5-6-7-8-9-12(13)10-11(2)3/h12-13H,2,4-6,9-10H2,1,3H3/t12-/m1/s1
InChIKeyKASNETVIGXLTRW-GFCCVEGCSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-5-hexen-3-ol
CID 144263
2,5-Dimethyl-1,5-hexadien-3-ol
CID 551242
2,6-Dimethyl-1,6-heptadien-4-ol
CID 141505
2-Methylhept-1-en-6-yn-3-ol
CID 13095279
2,5-Dimethyl-5-hexen-3-ol
CID 144264
2-Methyloct-1-en-6-yn-3-ol
CID 12653929
(4R)-undec-1-en-5-yn-4-ol
CID 11159528
2-Methyl-6-methylideneoct-7-yn-4-ol
CID 13916878
(4R)-dec-1-en-5-yn-4-ol
CID 102234089
8-Methyl-8-nonen-5-yn-4-ol
CID 129754529
2,6-Dimethylocta-1,6,7-trien-4-ol
CID 130125712
(4R)-2-methylundec-1-en-5-yn-4-ol
CID 134866890

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methylundec-1-en-6-yn-4-ol?
The IUPAC name of (4S)-2-methylundec-1-en-6-yn-4-ol (CID 162412097) is (4S)-2-methylundec-1-en-6-yn-4-ol.
What is the SMILES notation for (4S)-2-methylundec-1-en-6-yn-4-ol?
The canonical SMILES for (4S)-2-methylundec-1-en-6-yn-4-ol is C=C(C)C[C@H](O)CC#CCCCC.
What is the InChIKey of (4S)-2-methylundec-1-en-6-yn-4-ol?
The InChIKey is KASNETVIGXLTRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O/c1-4-5-6-7-8-9-12(13)10-11(2)3/h12-13H,2,4-6,9-10H2,1,3H3/t12-/m1/s1.
What are the key properties of (4S)-2-methylundec-1-en-6-yn-4-ol?
(4S)-2-methylundec-1-en-6-yn-4-ol has a molecular weight of 180.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methylundec-1-en-6-yn-4-ol is sourced from PubChem (CID 162412097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).