1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one

C19H26OS — CID 155327793

IUPAC1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one
SMILESCCC/C=c1\sc(C(=O)CC)c\c1=C\C1=C(C)CCCC1
InChIInChI=1S/C19H26OS/c1-4-6-11-18-16(13-19(21-18)17(20)5-2)12-15-10-8-7-9-14(15)3/h11-13H,4-10H2,1-3H3/b16-12-,18-11-
InChIKeyWRHQTPYGHXRGOQ-GRDCBQCDSA-N
MW302.48 g/mol
LogP4.59
Rot. Bonds5

About 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one

1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one (PubChem CID 155327793) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one
PubChem CID155327793
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one
SMILESCCC/C=c1\sc(C(=O)CC)c\c1=C\C1=C(C)CCCC1
InChIInChI=1S/C19H26OS/c1-4-6-11-18-16(13-19(21-18)17(20)5-2)12-15-10-8-7-9-14(15)3/h11-13H,4-10H2,1-3H3/b16-12-,18-11-
InChIKeyWRHQTPYGHXRGOQ-GRDCBQCDSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one (CID 155327793) is 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one is CCC/C=c1\sc(C(=O)CC)c\c1=C\C1=C(C)CCCC1.
What is the InChIKey of 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one?
The InChIKey is WRHQTPYGHXRGOQ-GRDCBQCDSA-N. The full InChI is InChI=1S/C19H26OS/c1-4-6-11-18-16(13-19(21-18)17(20)5-2)12-15-10-8-7-9-14(15)3/h11-13H,4-10H2,1-3H3/b16-12-,18-11-.
What are the key properties of 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one?
1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one has a molecular weight of 302.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 155327793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).