(4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol

C16H30O2 — CID 174255990

IUPAC(4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol
SMILESC=C(O)C(C)(C)[C@H](/C=C(\CC)CCCCC)OC
InChIInChI=1S/C16H30O2/c1-7-9-10-11-14(8-2)12-15(18-6)16(4,5)13(3)17/h12,15,17H,3,7-11H2,1-2,4-6H3/b14-12+/t15-/m0/s1
InChIKeyJRKYDWWOWVHAKC-ZQHYZAEZSA-N
MW254.41 g/mol
LogP5.02
Rot. Bonds9

About (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol

(4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol (PubChem CID 174255990) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol.

Molecular Properties

Compound Name(4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol
PubChem CID174255990
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol
SMILESC=C(O)C(C)(C)[C@H](/C=C(\CC)CCCCC)OC
InChIInChI=1S/C16H30O2/c1-7-9-10-11-14(8-2)12-15(18-6)16(4,5)13(3)17/h12,15,17H,3,7-11H2,1-2,4-6H3/b14-12+/t15-/m0/s1
InChIKeyJRKYDWWOWVHAKC-ZQHYZAEZSA-N
XLogP5.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethyl-1,1-dimethoxyhept-2-ene
CID 11052356
(E)-4-ethyltetradec-3-en-2-ol
CID 101429656
6-ethylidenehexadecane
CID 169207706
(Z)-6-ethylundec-5-ene
CID 102395453
(E)-3-ethyloct-2-en-1-ol
CID 13383767
(E)-5-ethyldec-4-ene
CID 173194379
(E)-3-ethylundec-2-enoic acid
CID 19989078
henicos-1-en-2-ol
CID 90735098
2-henicos-1-en-2-yloxyhenicos-1-ene
CID 19992658
6-ethyltridec-6-ene
CID 123238287
N-tert-butylhept-1-en-2-amine
CID 143357741
5-ethyldodec-4-ene
CID 123814834

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol?
The IUPAC name of (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol (CID 174255990) is (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol.
What is the SMILES notation for (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol?
The canonical SMILES for (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol is C=C(O)C(C)(C)[C@H](/C=C(\CC)CCCCC)OC.
What is the InChIKey of (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol?
The InChIKey is JRKYDWWOWVHAKC-ZQHYZAEZSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-9-10-11-14(8-2)12-15(18-6)16(4,5)13(3)17/h12,15,17H,3,7-11H2,1-2,4-6H3/b14-12+/t15-/m0/s1.
What are the key properties of (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol?
(4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol has a molecular weight of 254.41 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-6-ethyl-4-methoxy-3,3-dimethylundeca-1,5-dien-2-ol is sourced from PubChem (CID 174255990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).