(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene

C29H44S — CID 89392154

IUPAC(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene
SMILESC=CCCC1=C(C)[C@H](C)C(CC2=C(C)C(/C=C\CC)C(C)C(=C/C(C)C)/C2=C\C)S1
InChIInChI=1S/C29H44S/c1-10-13-15-25-22(8)26(17-19(4)5)24(12-3)27(23(25)9)18-29-21(7)20(6)28(30-29)16-14-11-2/h11-13,15,17,19,21-22,25,29H,2,10,14,16,18H2,1,3-9H3/b15-13-,24-12+,26-17-/t21-,22?,25?,29?/m0/s1
InChIKeyYRJKOOYWPDVYFT-UIWSTLPBSA-N
MW424.74 g/mol
LogP9.45
Rot. Bonds8

About (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene

(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene (PubChem CID 89392154) has the molecular formula C29H44S and a molecular weight of 424.74 g/mol. Its IUPAC name is (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene
PubChem CID89392154
Molecular FormulaC29H44S
Molecular Weight424.74 g/mol
Exact Mass424.32
IUPAC Name(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene
SMILESC=CCCC1=C(C)[C@H](C)C(CC2=C(C)C(/C=C\CC)C(C)C(=C/C(C)C)/C2=C\C)S1
InChIInChI=1S/C29H44S/c1-10-13-15-25-22(8)26(17-19(4)5)24(12-3)27(23(25)9)18-29-21(7)20(6)28(30-29)16-14-11-2/h11-13,15,17,19,21-22,25,29H,2,10,14,16,18H2,1,3-9H3/b15-13-,24-12+,26-17-/t21-,22?,25?,29?/m0/s1
InChIKeyYRJKOOYWPDVYFT-UIWSTLPBSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene?
The IUPAC name of (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene (CID 89392154) is (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene.
What is the SMILES notation for (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene?
The canonical SMILES for (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene is C=CCCC1=C(C)[C@H](C)C(CC2=C(C)C(/C=C\CC)C(C)C(=C/C(C)C)/C2=C\C)S1.
What is the InChIKey of (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene?
The InChIKey is YRJKOOYWPDVYFT-UIWSTLPBSA-N. The full InChI is InChI=1S/C29H44S/c1-10-13-15-25-22(8)26(17-19(4)5)24(12-3)27(23(25)9)18-29-21(7)20(6)28(30-29)16-14-11-2/h11-13,15,17,19,21-22,25,29H,2,10,14,16,18H2,1,3-9H3/b15-13-,24-12+,26-17-/t21-,22?,25?,29?/m0/s1.
What are the key properties of (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene?
(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene has a molecular weight of 424.74 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene is sourced from PubChem (CID 89392154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).