(3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol

C12H18O2 — CID 88529646

IUPAC(3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol
SMILESC=CC(O)CC(/C=C\C(=C)O)=C(C)C
InChIInChI=1S/C12H18O2/c1-5-12(14)8-11(9(2)3)7-6-10(4)13/h5-7,12-14H,1,4,8H2,2-3H3/b7-6-
InChIKeyVQSHUVRINGBYLN-SREVYHEPSA-N
MW194.27 g/mol
LogP2.89
Rot. Bonds5

About (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol

(3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol (PubChem CID 88529646) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol.

Molecular Properties

Compound Name(3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol
PubChem CID88529646
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol
SMILESC=CC(O)CC(/C=C\C(=C)O)=C(C)C
InChIInChI=1S/C12H18O2/c1-5-12(14)8-11(9(2)3)7-6-10(4)13/h5-7,12-14H,1,4,8H2,2-3H3/b7-6-
InChIKeyVQSHUVRINGBYLN-SREVYHEPSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxypent-4-enoic acid
CID 12740485
(3Z)-5-methylhexa-1,3,5-trien-2-ol;uranium
CID 143030811
(3Z)-5-methylidenehepta-1,3-diene-2,6-diol
CID 143180515
(3R,5R)-hepta-1,6-diene-3,5-diol
CID 11480453
octa-1,3-diene-2,5-diol
CID 141007502
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
octa-1,5,7-trien-3-ol
CID 57193976
(3Z)-2-methyl-5-propan-2-ylidenenona-1,3-diene
CID 142561883
(3S,6Z)-3-fluoro-5-propan-2-ylideneocta-1,6-dien-2-amine
CID 163993570
(3S)-5-methylhexa-1,4-diene-3,4-diol
CID 142059054
ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
CID 131886050
acetic acid;octa-1,6-dien-3-ol
CID 161210848

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol?
The IUPAC name of (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol (CID 88529646) is (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol.
What is the SMILES notation for (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol?
The canonical SMILES for (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol is C=CC(O)CC(/C=C\C(=C)O)=C(C)C.
What is the InChIKey of (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol?
The InChIKey is VQSHUVRINGBYLN-SREVYHEPSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-12(14)8-11(9(2)3)7-6-10(4)13/h5-7,12-14H,1,4,8H2,2-3H3/b7-6-.
What are the key properties of (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol?
(3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol has a molecular weight of 194.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-propan-2-ylidenenona-1,3,8-triene-2,7-diol is sourced from PubChem (CID 88529646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).