ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol

C21H32O — CID 143661428

IUPACethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol
SMILESC#CC(O)(C(/C=C\C=C)=C/C)C(/C=C\C)=C/C=C.CC.CC
InChIInChI=1S/C17H20O.2C2H6/c1-6-11-14-15(9-4)17(18,10-5)16(12-7-2)13-8-3;2*1-2/h5-9,11-14,18H,1-2H2,3-4H3;2*1-2H3/b13-8-,14-11-,15-9+,16-12+;;
InChIKeyVVCHTZLFKSPAAK-NILVURIQSA-N
MW300.49 g/mol
LogP5.78
Rot. Bonds6

About ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol

ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol (PubChem CID 143661428) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol.

Molecular Properties

Compound Nameethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol
PubChem CID143661428
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Nameethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol
SMILESC#CC(O)(C(/C=C\C=C)=C/C)C(/C=C\C)=C/C=C.CC.CC
InChIInChI=1S/C17H20O.2C2H6/c1-6-11-14-15(9-4)17(18,10-5)16(12-7-2)13-8-3;2*1-2/h5-9,11-14,18H,1-2H2,3-4H3;2*1-2H3/b13-8-,14-11-,15-9+,16-12+;;
InChIKeyVVCHTZLFKSPAAK-NILVURIQSA-N
XLogP5.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyldeca-1,3,8-triene;ethane
CID 143385248
ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5,5-bis(trifluoromethyl)deca-1,3,6,8-tetraene
CID 145162819
(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143274377
(3E,5Z)-4-[fluoro(diiodo)methyl]hepta-1,3,5-triene
CID 167239057
ethane;(3Z,5E)-5-ethynylhepta-1,3,5-triene
CID 143837264
ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 177001359
(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne
CID 143035857
[(4E)-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]phosphane
CID 166918085
(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 177001360
ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine
CID 164862576
(3Z)-6,6-dimethyl-5-methylideneocta-1,3-dien-7-yne
CID 143798054
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol?
The IUPAC name of ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol (CID 143661428) is ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol.
What is the SMILES notation for ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol?
The canonical SMILES for ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol is C#CC(O)(C(/C=C\C=C)=C/C)C(/C=C\C)=C/C=C.CC.CC.
What is the InChIKey of ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol?
The InChIKey is VVCHTZLFKSPAAK-NILVURIQSA-N. The full InChI is InChI=1S/C17H20O.2C2H6/c1-6-11-14-15(9-4)17(18,10-5)16(12-7-2)13-8-3;2*1-2/h5-9,11-14,18H,1-2H2,3-4H3;2*1-2H3/b13-8-,14-11-,15-9+,16-12+;;.
What are the key properties of ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol?
ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol has a molecular weight of 300.49 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol is sourced from PubChem (CID 143661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).