(2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol

C14H24OS — CID 174011556

IUPAC(2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol
SMILESC/C=C(\C=C/C(CO)=C(/C)CC)C(C)(C)S
InChIInChI=1S/C14H24OS/c1-6-11(3)12(10-15)8-9-13(7-2)14(4,5)16/h7-9,15-16H,6,10H2,1-5H3/b9-8-,12-11+,13-7+
InChIKeyQRZNMAIFNJPDGD-BFRDDWBESA-N
MW240.41 g/mol
LogP3.92
Rot. Bonds5

About (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol

(2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol (PubChem CID 174011556) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol
PubChem CID174011556
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name(2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol
SMILESC/C=C(\C=C/C(CO)=C(/C)CC)C(C)(C)S
InChIInChI=1S/C14H24OS/c1-6-11(3)12(10-15)8-9-13(7-2)14(4,5)16/h7-9,15-16H,6,10H2,1-5H3/b9-8-,12-11+,13-7+
InChIKeyQRZNMAIFNJPDGD-BFRDDWBESA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol?
The IUPAC name of (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol (CID 174011556) is (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol.
What is the SMILES notation for (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol?
The canonical SMILES for (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol is C/C=C(\C=C/C(CO)=C(/C)CC)C(C)(C)S.
What is the InChIKey of (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol?
The InChIKey is QRZNMAIFNJPDGD-BFRDDWBESA-N. The full InChI is InChI=1S/C14H24OS/c1-6-11(3)12(10-15)8-9-13(7-2)14(4,5)16/h7-9,15-16H,6,10H2,1-5H3/b9-8-,12-11+,13-7+.
What are the key properties of (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol?
(2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol has a molecular weight of 240.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5E)-2-butan-2-ylidene-5-(2-sulfanylpropan-2-yl)hepta-3,5-dien-1-ol is sourced from PubChem (CID 174011556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).