(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol

C14H17ClO — CID 145235095

IUPAC(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
SMILESC=C(O)/C=C\C(=C)C(=C)/C(Cl)=C\C(=C)CC
InChIInChI=1S/C14H17ClO/c1-6-10(2)9-14(15)13(5)11(3)7-8-12(4)16/h7-9,16H,2-6H2,1H3/b8-7-,14-9+
InChIKeyFBAHKWSLRXSAEM-JEHBAHQJSA-N
MW236.74 g/mol
LogP4.82
Rot. Bonds6

About (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol

(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol (PubChem CID 145235095) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol.

Molecular Properties

Compound Name(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
PubChem CID145235095
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
SMILESC=C(O)/C=C\C(=C)C(=C)/C(Cl)=C\C(=C)CC
InChIInChI=1S/C14H17ClO/c1-6-10(2)9-14(15)13(5)11(3)7-8-12(4)16/h7-9,16H,2-6H2,1H3/b8-7-,14-9+
InChIKeyFBAHKWSLRXSAEM-JEHBAHQJSA-N
XLogP4.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,7E)-7-fluoro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
CID 145234991
propane;(3Z,7Z)-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
CID 142281411
(5Z)-2-fluoro-3,4,7-trimethylidenenona-1,5-diene;hydrofluoride
CID 143773200
(4Z,8Z,12Z)-8,9-difluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;ethane
CID 144604196
(2Z,4Z)-2-chloro-6-methylideneocta-2,4-dien-3-ol
CID 142113261
(E)-4-methylidenehex-2-ene-1,2-diol
CID 88543439
prop-1-ene;(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-diene
CID 144612607
(3E,7Z)-4-(methoxymethyl)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145122159
(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene;propane
CID 144723415
ethene;(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145059823
(2E,6Z)-2-(1-aminoethenyl)-4,5,8-trimethylidenedeca-2,6-dienal
CID 145060013
(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane
CID 145235020

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol?
The IUPAC name of (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol (CID 145235095) is (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol.
What is the SMILES notation for (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol?
The canonical SMILES for (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol is C=C(O)/C=C\C(=C)C(=C)/C(Cl)=C\C(=C)CC.
What is the InChIKey of (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol?
The InChIKey is FBAHKWSLRXSAEM-JEHBAHQJSA-N. The full InChI is InChI=1S/C14H17ClO/c1-6-10(2)9-14(15)13(5)11(3)7-8-12(4)16/h7-9,16H,2-6H2,1H3/b8-7-,14-9+.
What are the key properties of (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol?
(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol has a molecular weight of 236.74 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol is sourced from PubChem (CID 145235095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).